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Diphosphoinositol polyphosphate phosphohydrolase NUDT4B

Cleaves a beta-phosphate from the diphosphate groups in PP-InsP5 (diphosphoinositol pentakisphosphate), PP-InsP4 and [PP]2-InsP4 (bisdiphosphoinositol tetrakisphosphate), suggesting that it may play a role in signal transduction. Also able to catalyze the hydrolysis of dinucleoside oligophosphate Ap6A, but not Ap5A. The major reaction products are ADP and p4a from Ap6A. Also able to hydrolyze 5-phosphoribose 1-diphosphate. Does not play a role in U8 snoRNA decapping activity. Binds U8 snoRNA.

AlphaFold DB , UniProt , Accession A0A024RBG1, Species HUMAN (Homo sapiens, Human), Gene NUDT4B, Length 181 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M53.5Low71.8Confident192 Ų192104.6 Ų104.695%0.94652%0.515SS*.  0131.80-162.2159.8176.500107.1
2M62.2Low73.7Confident127 Ų127106.7 Ų106.763%0.62651%0.514SS*.  trans-72.3140.6178.5-71.5-174.3-173.700109.8F4 R41M2-F4 PolarHBondContact O-N 3.49Å; M2-F4 VanDerWaalsContact O-N 3.08Å; M2-R41 HydrophobicContact CE-CG 4.12Å
3K67.3Low75.3Confident49 Ų49101.2 Ų101.221%0.21349%0.489CS..  trans-58.2112.6171.6-173.3172.2179.5164.70108.7K5 E69 E70 D110 I114K3-K5 VanDerWaalsContact CE-CE 3.43Å; K3-E69 IonicContact NZ-OE2 3.3Å; K3-E69 PolarHBondContact NZ-OE2 3.34Å; K3-E70 IonicContact NZ-OE1 3.85Å; K3-D110 WeakPolarHBondContact CE-OD1 3.34Å; K3-D110 IonicContact NZ-OD1 3.35Å; K3-D110 PolarHBondContact NZ-OD1 3.44Å; K3-D110 IonicContact NZ-OD2 2.85Å; K3-D110 PolarHBondContact NZ-OD2 2.92Å; K3-I114 HydrophobicContact CB-CD1 4.16Å
4F62.2Low76.6Confident173 Ų173112.6 Ų112.676%0.75953%0.525SS*.  trans-115.2112.5171.6-174.6-101.7000108.3M2 P6M2-F4 PolarHBondContact O-N 3.49Å; M2-F4 VanDerWaalsContact O-N 3.08Å; F4-P6 HydrophobicContact CD1-CB 4.46Å; F4-P6 HydrophobicContact CE1-CB 3.81Å; F4-P6 HydrophobicContact CE1-CG 4.48Å; F4-P6 HydrophobicContact CZ-CB 4.5Å
5K66.3Low77.7Confident50 Ų50112.9 Ų112.922%0.21753%0.526CS..  trans-106.8104.1171.1-75.4-165.8165.2-161.80108.2K3 N7 Q8 E69 E109K3-K5 VanDerWaalsContact CE-CE 3.43Å; K5-N7 PolarHBondContact O-N 2.87Å; K5-Q8 HydrophobicContact CB-CB 3.76Å; K5-Q8 PolarHBondContact O-N 2.96Å; K5-E69 IonicContact NZ-OE1 3.77Å; K5-E69 PolarHBondContact NZ-OE1 3.1Å; K5-E69 IonicContact NZ-OE2 2.77Å; K5-E69 PolarHBondContact NZ-OE2 3.45Å; K5-E109 WeakPolarHBondContact CE-OE1 3.41Å; K5-E109 IonicContact NZ-OE1 2.73Å; K5-E109 PolarHBondContact NZ-OE1 3.29Å; K5-E109 IonicContact NZ-OE2 3.57Å
6P60.5Low78.7Confident98 Ų98108.2 Ų108.264%0.63652%0.517SS*.THydrogen-bonded Turntrans-59.2-23.1-171.417.9-29000114F4F4-P6 HydrophobicContact CD1-CB 4.46Å; F4-P6 HydrophobicContact CE1-CB 3.81Å; F4-P6 HydrophobicContact CE1-CG 4.48Å; F4-P6 HydrophobicContact CZ-CB 4.5Å
7N65.8Low79.6Confident148 Ų148102.7 Ų102.779%0.79149%0.491SS*.THydrogen-bonded Turntrans-115.510.1-174.5-62.3-18.7000114.2K5 T9K5-N7 PolarHBondContact O-N 2.87Å; N7-T9 PolarHBondContact O-N 2.81Å
8Q77.4Confident80.5Confident53 Ų5398.4 Ų98.425%0.24847%0.47CS..  trans-77.197.5-179.5-169.1176.160.800110.7K5 R10 E66K5-Q8 HydrophobicContact CB-CB 3.76Å; K5-Q8 PolarHBondContact O-N 2.96Å; Q8-R10 PolarHBondContact O-N 3.06Å; Q8-E66 PolarHBondContact NE2-OE1 3.46Å
9T87.6Confident81.4Confident83 Ų8396.2 Ų96.251%0.50946%0.458SS..PPolyproline II helixtrans-70119.1175-60.60000109.9N7 P55N7-T9 PolarHBondContact O-N 2.81Å; T9-P55 HydrophobicContact CG2-CG 3.67Å
10R91.6Very high82.2Confident158 Ų15894 Ų9460%0.59645%0.445SS*.PPolyproline II helixtrans-77130.2175.9-63.5178.7179.7172.91.8109.7Q8 Y12Q8-R10 PolarHBondContact O-N 3.06Å; R10-Y12 HydrophobicContact CB-CE2 3.8Å
11T95.3Very high83Confident20 Ų2089.5 Ų89.512%0.12342%0.424CS..PPolyproline II helixtrans-101.5150.6173.6600000111.7K18 K19 M53 P55T11-K18 WeakPolarHBondContact O-CA 3.29Å; T11-K19 PolarHBondContact O-N 2.68Å; T11-M53 WeakPolarHBondContact CG2-O 3.37Å; T11-M53 PolarHBondContact OG1-O 2.99Å; T11-P55 HydrophobicContact CG2-CB 4.43Å; T11-P55 HydrophobicContact CG2-CG 4.03Å
12Y95Very high85.1Confident129 Ų12980.6 Ų80.651%0.50638%0.38SS..BIsolated β-bridgetrans-132.7150.9-178.5-60.3-95.7000110.1R10 F17 K18R10-Y12 HydrophobicContact CB-CE2 3.8Å; Y12-F17 CarbonylContact C-O 3.54Å; Y12-F17 WeakPolarHBondContact CA-O 3.21Å; Y12-K18 HydrophobicContact CD1-CB 4.07Å; Y12-K18 HydrophobicContact CE1-CB 3.88Å; Y12-K18 HydrophobicContact CE1-CG 4.4Å
13D93.9Very high86.9Confident36 Ų3674.5 Ų74.519%0.19335%0.35CS..  trans-88.4-179.3170.469.225000112.6E15 G16 F17 K19 R93D13-E15 PolarHBondContact O-N 3.13Å; D13-E15 WeakPolarHBondContact OD1-CA 3.34Å; D13-E15 PolarHBondContact OD1-N 2.9Å; D13-G16 PolarHBondContact O-N 2.87Å; D13-G16 PolarHBondContact OD1-N 3.43Å; D13-G16 VanDerWaalsContact OD1-N 3.14Å; D13-F17 PolarHBondContact N-O 3.27Å; D13-F17 PolarHBondContact OD1-N 3.43Å; D13-F17 WeakPolarHBondContact OD2-CB 3.44Å; D13-K19 HydrophobicContact CB-CG 4.36Å; D13-R93 IonicContact OD2-CZ 2.8Å; D13-R93 IonicContact OD2-NE 2.84Å; D13-R93 IonicContact OD2-NH1 2.7Å; D13-R93 PolarHBondContact OD2-NH1 3.09Å
14R94Very high88.4Confident260 Ų26072.2 Ų72.298%0.98134%0.34SS*.THydrogen-bonded Turntrans-64.1-21.2-176.5-62.1-177.2-179.1-174.10.6113.6
15E93.2Very high90.1Very high118 Ų11864 Ų6455%0.55130%0.304SS*.THydrogen-bonded Turntrans-951.9179.6-62.9176.592.300112.1D13 F17 K91 R93D13-E15 PolarHBondContact O-N 3.13Å; D13-E15 WeakPolarHBondContact OD1-CA 3.34Å; D13-E15 PolarHBondContact OD1-N 2.9Å; E15-F17 HydrophobicContact CB-CD2 3.82Å; E15-F17 HydrophobicContact CB-CE2 4.09Å; E15-K91 PolarHBondContact O-NZ 2.86Å; E15-R93 IonicContact OE2-CZ 3.86Å; E15-R93 VanDerWaalsContact OE2-CZ 3.3Å; E15-R93 IonicContact OE2-NH1 2.81Å; E15-R93 PolarHBondContact OE2-NH1 2.81Å; E15-R93 IonicContact OE2-NH2 3.67Å; E15-R93 PolarHBondContact OE2-NH2 3.03Å
16G93.1Very high91.7Very high37 Ų3761.6 Ų61.638%0.38129%0.294SS..SBendtrans81.915.8179.300000113.9D13D13-G16 PolarHBondContact O-N 2.87Å; D13-G16 PolarHBondContact OD1-N 3.43Å; D13-G16 VanDerWaalsContact OD1-N 3.14Å
17F95.2Very high93.5Very high15 Ų1562.4 Ų62.47%0.06628%0.284CS..PPolyproline II helixtrans-78133.5172.1-73-99.5000110.6Y12 D13 E15 K19 N87 K91 R93Y12-F17 CarbonylContact C-O 3.54Å; Y12-F17 WeakPolarHBondContact CA-O 3.21Å; D13-F17 PolarHBondContact N-O 3.27Å; D13-F17 PolarHBondContact OD1-N 3.43Å; D13-F17 WeakPolarHBondContact OD2-CB 3.44Å; E15-F17 HydrophobicContact CB-CD2 3.82Å; E15-F17 HydrophobicContact CB-CE2 4.09Å; F17-K19 PolarHBondContact O-N 3.01Å; F17-N87 WeakPolarHBondContact CE1-OD1 3.02Å; F17-N87 VanDerWaalsContact CZ-OD1 3.23Å; F17-N87 WeakPolarHBondContact CZ-OD1 3.35Å; F17-K91 CarbonylContact C-O 3.47Å; F17-K91 VanDerWaalsContact CA-O 3.29Å; F17-K91 WeakPolarHBondContact CA-O 3.36Å; F17-K91 HydrophobicContact CD1-CB 3.95Å; F17-K91 HydrophobicContact CE1-CB 4.21Å; F17-K91 HydrophobicContact CE1-CG 4.36Å; F17-K91 HydrophobicContact CG-CB 4.35Å; F17-R93 HydrophobicContact CB-CB 3.85Å; F17-R93 HydrophobicContact CD1-CB 4.23Å; F17-R93 HydrophobicContact CG-CB 4.25Å
18K95.7Very high95Very high26 Ų2657.4 Ų57.411%0.11326%0.261CS..EExtended strand (participates in β ladder)trans-64.4123.7168.1-175-173.8175.2-176.70108.6T11 Y12 R20 K91 R93T11-K18 WeakPolarHBondContact O-CA 3.29Å; Y12-K18 HydrophobicContact CD1-CB 4.07Å; Y12-K18 HydrophobicContact CE1-CB 3.88Å; Y12-K18 HydrophobicContact CE1-CG 4.4Å; K18-R20 HydrophobicContact CD-CG 4.44Å; K18-R20 HydrophobicContact CG-CG 4.4Å; K18-K91 PolarHBondContact N-O 3.17Å; K18-R93 PolarHBondContact O-N 3.5Å
19K97.1Very high95.9Very high56 Ų5660.6 Ų60.624%0.24328%0.276CS..EExtended strand (participates in β ladder)trans-75.4130176.8-59.7175.365.5-167.70110T11 D13 F17 M53T11-K19 PolarHBondContact O-N 2.68Å; D13-K19 HydrophobicContact CB-CG 4.36Å; F17-K19 PolarHBondContact O-N 3.01Å; K19-M53 HydrophobicContact CB-CB 4.11Å; K19-M53 HydrophobicContact CB-CG 4.21Å; K19-M53 HydrophobicContact CB-SD 3.79Å; K19-M53 PolarHBondContact O-N 2.87Å
20R97.8Very high96.3Very high52 Ų5263.6 Ų63.620%0.19628%0.284CS..EExtended strand (participates in β ladder)trans-136.2157.2-178.4-66.7-163.668.7166.5-5111.2K18 G50 G51 R93 T94 Y95K18-R20 HydrophobicContact CD-CG 4.44Å; K18-R20 HydrophobicContact CG-CG 4.4Å; R20-G50 PolarHBondContact NH2-O 3.05Å; R20-G51 WeakPolarHBondContact CA-O 3.31Å; R20-G51 WeakPolarHBondContact CB-O 3.33Å; R20-G51 VanDerWaalsContact CG-O 3.3Å; R20-G51 WeakPolarHBondContact CG-O 3.49Å; R20-G51 PolarHBondContact NE-O 3.47Å; R20-G51 VanDerWaalsContact NE-O 3.13Å; R20-R93 PolarHBondContact N-O 2.65Å; R20-T94 HydrophobicContact CB-CG2 4.07Å; R20-T94 CarbonylContact O-C 3.49Å; R20-T94 WeakPolarHBondContact O-CA 3.5Å; R20-Y95 WeakPolarHBondContact O-CD2 3.35Å; R20-Y95 PolarHBondContact O-N 2.82Å
21A98.3Very high96.5Very high0 Ų057.2 Ų57.20%026%0.261CS..EExtended strand (participates in β ladder)trans-137.5149.7171.400000110.4G50 G51 M53 P59 A62 A63 Y95A21-G50 CarbonylContact O-C 3.32Å; A21-G50 WeakPolarHBondContact O-CA 3.38Å; A21-G51 PolarHBondContact N-O 3.04Å; A21-G51 PolarHBondContact O-N 3.29Å; A21-M53 HydrophobicContact CB-CG 4.23Å; A21-P59 WeakPolarHBondContact CB-O 3.15Å; A21-A62 HydrophobicContact CB-CB 3.59Å; A21-A63 HydrophobicContact CB-CB 3.96Å; A21-Y95 CarbonylContact C-O 3.48Å; A21-Y95 VanDerWaalsContact CA-O 3.29Å; A21-Y95 WeakPolarHBondContact CA-O 3.4Å
22A98.6Very high96.6Very high4 Ų461 Ų613%0.03328%0.28CS..EExtended strand (participates in β ladder)trans-150.6160.4-17900000110.3V48 P49 T94 Y95 V96 Y97A22-V48 HydrophobicContact CB-CG1 4.26Å; A22-P49 WeakPolarHBondContact CA-O 3.35Å; A22-P49 WeakPolarHBondContact CB-O 3.35Å; A22-T94 HydrophobicContact CB-CG2 3.87Å; A22-Y95 PolarHBondContact N-O 2.73Å; A22-V96 HydrophobicContact CB-CG2 4.48Å; A22-V96 WeakPolarHBondContact O-CA 3.49Å; A22-Y97 PolarHBondContact O-N 2.98Å
23C98.5Very high96.8Very high0 Ų057.8 Ų57.80%027%0.27CS..EExtended strand (participates in β ladder)trans-126.7138.7170.1-63.90000111.8C25 V48 P49 A63 V67 Y97 L99C23-C25 PolarHBondContact O-N 2.82Å; C23-V48 WeakPolarHBondContact O-CG1 3.37Å; C23-P49 PolarHBondContact N-O 3.26Å; C23-A63 WeakPolarHBondContact SG-CB 3.36Å; C23-V67 HydrophobicContact CB-CG1 3.63Å; C23-Y97 CarbonylContact C-O 3.57Å; C23-Y97 VanDerWaalsContact CA-O 3.27Å; C23-Y97 WeakPolarHBondContact CA-O 3.31Å; C23-L99 HydrophobicContact CB-CB 3.99Å
24L98.6Very high97Very high0 Ų056 Ų560%026%0.261CS..EExtended strand (participates in β ladder)trans-78.4103.2155.3-58.9-178.3000107.6F26 V34 V48 L81 V96 Y97 L99 L141 L144L24-F26 HydrophobicContact CB-CD2 4.36Å; L24-F26 HydrophobicContact CB-CE2 3.54Å; L24-F26 HydrophobicContact CB-CZ 3.75Å; L24-F26 HydrophobicContact CD1-CE2 4.39Å; L24-F26 HydrophobicContact CD1-CZ 4.11Å; L24-F26 WeakPolarHBondContact O-CD2 3.47Å; L24-F26 PolarHBondContact O-N 3.45Å; L24-V34 HydrophobicContact CB-CG2 4.38Å; L24-V34 HydrophobicContact CD2-CG2 4.49Å; L24-V48 HydrophobicContact CD2-CG1 3.99Å; L24-V48 HydrophobicContact CD2-CG2 3.93Å; L24-L81 HydrophobicContact CD1-CD2 3.6Å; L24-V96 HydrophobicContact CG-CG1 4.09Å; L24-Y97 PolarHBondContact N-O 2.97Å; L24-L99 PolarHBondContact O-N 3.18Å; L24-L141 HydrophobicContact CD1-CD2 3.95Å; L24-L141 HydrophobicContact CD2-CD2 3.96Å; L24-L141 HydrophobicContact CD2-CG 4.22Å; L24-L141 HydrophobicContact CG-CD2 4.5Å; L24-L144 HydrophobicContact CD1-CD1 4.34Å
25C98.7Very high97.2Very high0 Ų043.8 Ų43.80%022%0.215CC..EExtended strand (participates in β ladder)trans-88.1105.8-177.5-63.90000109.5C23 V34 L35 L99 V101 W120C23-C25 PolarHBondContact O-N 2.82Å; C25-V34 CarbonylContact O-C 3.59Å; C25-V34 WeakPolarHBondContact O-CA 3.17Å; C25-L35 HydrophobicContact CB-CB 3.99Å; C25-L35 PolarHBondContact O-N 2.94Å; C25-L99 CarbonylContact C-O 3.56Å; C25-L99 WeakPolarHBondContact CA-O 3.28Å; C25-L99 HydrophobicContact CB-CD2 4.4Å; C25-V101 HydrophobicContact CB-CG2 3.79Å; C25-W120 WeakPolarHBondContact O-CZ3 3.09Å
26F98.7Very high97.5Very high0 Ų038.2 Ų38.20%019%0.188CC..EExtended strand (participates in β ladder)trans-94.6147.6179.9-64.2-76.3000112.3L24 S28 E31 E33 V34 V98 L99 V101 V123 L141 L144L24-F26 HydrophobicContact CB-CD2 4.36Å; L24-F26 HydrophobicContact CB-CE2 3.54Å; L24-F26 HydrophobicContact CB-CZ 3.75Å; L24-F26 HydrophobicContact CD1-CE2 4.39Å; L24-F26 HydrophobicContact CD1-CZ 4.11Å; L24-F26 WeakPolarHBondContact O-CD2 3.47Å; L24-F26 PolarHBondContact O-N 3.45Å; F26-S28 VanDerWaalsContact C-N 3.26Å; F26-S28 WeakPolarHBondContact CB-O 3.44Å; F26-S28 PolarHBondContact O-N 2.67Å; F26-E31 VanDerWaalsContact CD1-CA 3.42Å; F26-E31 HydrophobicContact CD1-CB 3.82Å; F26-E31 HydrophobicContact CD1-CG 4.36Å; F26-E31 WeakPolarHBondContact CD1-O 3.3Å; F26-E31 HydrophobicContact CD2-CB 4.17Å; F26-E31 HydrophobicContact CD2-CG 3.85Å; F26-E31 HydrophobicContact CE1-CB 3.87Å; F26-E31 VanDerWaalsContact CE1-O 3.24Å; F26-E31 WeakPolarHBondContact CE1-O 3.41Å; F26-E31 HydrophobicContact CE2-CB 4.21Å; F26-E31 HydrophobicContact CE2-CG 4.08Å; F26-E31 HydrophobicContact CG-CB 3.97Å; F26-E31 HydrophobicContact CG-CG 3.99Å; F26-E31 HydrophobicContact CZ-CB 4.08Å; F26-E31 HydrophobicContact CZ-CG 4.46Å; F26-E33 VanDerWaalsContact CA-O 3.28Å; F26-E33 WeakPolarHBondContact CA-O 3.39Å; F26-E33 WeakPolarHBondContact CD1-O 3.44Å; F26-V34 HydrophobicContact CD1-CB 4.09Å; F26-V34 HydrophobicContact CE1-CB 3.91Å; F26-V34 HydrophobicContact CE1-CG2 4.31Å; F26-V98 HydrophobicContact CD2-CG1 3.76Å; F26-V98 HydrophobicContact CE2-CG1 3.89Å; F26-V98 HydrophobicContact CE2-CG2 4.24Å; F26-L99 PolarHBondContact N-O 3.48Å; F26-V101 PolarHBondContact O-N 2.88Å; F26-V123 HydrophobicContact CE1-CG2 4.02Å; F26-L141 HydrophobicContact CZ-CD2 4.49Å; F26-L144 HydrophobicContact CE1-CD2 3.94Å; F26-L144 HydrophobicContact CE2-CD1 4.32Å; F26-L144 HydrophobicContact CE2-CD2 4.28Å; F26-L144 HydrophobicContact CZ-CD1 4.17Å; F26-L144 HydrophobicContact CZ-CD2 3.4Å; F26-L144 HydrophobicContact CZ-CG 4.41Å
27R98.3Very high97.7Very high115 Ų11536.4 Ų36.443%0.43417%0.17SC..SBendtrans-67.7-29.9176.2-173.4179.3-73.2176.1-5.7112E33 W120R27-E33 HydrophobicContact CB-CB 4.17Å; R27-E33 VanDerWaalsContact CD-OE2 3.3Å; R27-E33 WeakPolarHBondContact CD-OE2 3.34Å; R27-E33 IonicContact CZ-OE1 3.47Å; R27-E33 IonicContact CZ-OE2 3.2Å; R27-E33 PolarHBondContact N-O 2.78Å; R27-E33 IonicContact NE-OE2 3.41Å; R27-E33 PolarHBondContact NE-OE2 3Å; R27-E33 IonicContact NH1-OE1 3Å; R27-E33 PolarHBondContact NH1-OE1 3.41Å; R27-E33 IonicContact NH1-OE2 2.67Å; R27-E33 PolarHBondContact NH1-OE2 2.86Å; R27-E33 IonicContact NH2-OE1 3.72Å; R27-W120 HydrophobicContact CB-CD2 4.5Å; R27-W120 HydrophobicContact CB-CE3 4.02Å; R27-W120 HydrophobicContact CB-CH2 3.81Å; R27-W120 HydrophobicContact CB-CZ2 4.29Å; R27-W120 HydrophobicContact CB-CZ3 3.66Å; R27-W120 HydrophobicContact CG-CH2 4.45Å; R27-W120 HydrophobicContact CG-CZ2 4.49Å; R27-W120 VanDerWaalsContact NH2-CB 3.29Å
28S97.7Very high97.9Very high43 Ų4335.9 Ų35.930%0.30117%0.168SC..SBendtrans-151.7169.6-17873.30000110.8F26 Q30 E31F26-S28 VanDerWaalsContact C-N 3.26Å; F26-S28 WeakPolarHBondContact CB-O 3.44Å; F26-S28 PolarHBondContact O-N 2.67Å; S28-Q30 PolarHBondContact O-N 3.01Å; S28-Q30 VanDerWaalsContact O-N 3.1Å; S28-Q30 WeakPolarHBondContact OG-CB 3.21Å; S28-Q30 PolarHBondContact OG-N 3.36Å; S28-E31 PolarHBondContact O-N 3.46Å; S28-E31 VanDerWaalsContact O-N 3.12Å
29E95.9Very high97.9Very high120 Ų12035 Ų3556%0.56117%0.166SC*.THydrogen-bonded Turntrans-64-8.3174.3-58.7-70.8144.900113.4E31 T100E29-E31 VanDerWaalsContact C-N 3.25Å; E29-T100 VanDerWaalsContact CD-OG1 3.27Å; E29-T100 HydrophobicContact CG-CG2 4.3Å; E29-T100 WeakPolarHBondContact OE1-CB 3.36Å; E29-T100 WeakPolarHBondContact OE1-CG2 3.34Å; E29-T100 PolarHBondContact OE1-OG1 3.05Å
30Q96.2Very high97.7Very high146 Ų14634.3 Ų34.368%0.68217%0.168SC*.THydrogen-bonded Turntrans-75.1-17.1173.6-63.9176.1-2.300112.3S28 D32S28-Q30 PolarHBondContact O-N 3.01Å; S28-Q30 VanDerWaalsContact O-N 3.1Å; S28-Q30 WeakPolarHBondContact OG-CB 3.21Å; S28-Q30 PolarHBondContact OG-N 3.36Å; Q30-D32 PolarHBondContact O-N 2.66Å
31E97Very high97.5Very high25 Ų2538.4 Ų38.412%0.11718%0.183CC..  trans60.323.9177.5-55.6-175.7169.700115.2F26 S28 E29 R79 V98 V123 L144F26-E31 VanDerWaalsContact CD1-CA 3.42Å; F26-E31 HydrophobicContact CD1-CB 3.82Å; F26-E31 HydrophobicContact CD1-CG 4.36Å; F26-E31 WeakPolarHBondContact CD1-O 3.3Å; F26-E31 HydrophobicContact CD2-CB 4.17Å; F26-E31 HydrophobicContact CD2-CG 3.85Å; F26-E31 HydrophobicContact CE1-CB 3.87Å; F26-E31 VanDerWaalsContact CE1-O 3.24Å; F26-E31 WeakPolarHBondContact CE1-O 3.41Å; F26-E31 HydrophobicContact CE2-CB 4.21Å; F26-E31 HydrophobicContact CE2-CG 4.08Å; F26-E31 HydrophobicContact CG-CB 3.97Å; F26-E31 HydrophobicContact CG-CG 3.99Å; F26-E31 HydrophobicContact CZ-CB 4.08Å; F26-E31 HydrophobicContact CZ-CG 4.46Å; S28-E31 PolarHBondContact O-N 3.46Å; S28-E31 VanDerWaalsContact O-N 3.12Å; E29-E31 VanDerWaalsContact C-N 3.25Å; E31-R79 IonicContact OE1-CZ 3.98Å; E31-R79 IonicContact OE1-NH1 2.67Å; E31-R79 PolarHBondContact OE1-NH1 3.43Å; E31-R79 IonicContact OE1-NH2 3.69Å; E31-R79 PolarHBondContact OE1-NH2 3.02Å; E31-R79 VanDerWaalsContact OE1-NH2 3.1Å; E31-R79 IonicContact OE2-CZ 2.72Å; E31-R79 IonicContact OE2-NH1 3.81Å; E31-R79 IonicContact OE2-NH2 2.99Å; E31-R79 PolarHBondContact OE2-NH2 3Å; E31-V98 WeakPolarHBondContact OE1-CG1 3.44Å; E31-V123 WeakPolarHBondContact O-CG2 3.15Å; E31-L144 HydrophobicContact CB-CD2 4.34Å; E31-L144 WeakPolarHBondContact OE2-CD1 3.34Å
32D96.5Very high97.3Very high99 Ų9943.1 Ų43.153%0.52920%0.202SC..  trans-84.7-28-177.1-71.3-34.5000114.6Q30 K122 V123Q30-D32 PolarHBondContact O-N 2.66Å; D32-K122 WeakPolarHBondContact O-CA 3.37Å; D32-V123 PolarHBondContact O-N 3.27Å
33E98.4Very high97.1Very high61 Ų6147 Ų4729%0.28523%0.227SC..EExtended strand (participates in β ladder)trans-124.4122.3-179.2-69.4-178.8109.800110.7F26 R27 W120 F121F26-E33 VanDerWaalsContact CA-O 3.28Å; F26-E33 WeakPolarHBondContact CA-O 3.39Å; F26-E33 WeakPolarHBondContact CD1-O 3.44Å; R27-E33 HydrophobicContact CB-CB 4.17Å; R27-E33 VanDerWaalsContact CD-OE2 3.3Å; R27-E33 WeakPolarHBondContact CD-OE2 3.34Å; R27-E33 IonicContact CZ-OE1 3.47Å; R27-E33 IonicContact CZ-OE2 3.2Å; R27-E33 PolarHBondContact N-O 2.78Å; R27-E33 IonicContact NE-OE2 3.41Å; R27-E33 PolarHBondContact NE-OE2 3Å; R27-E33 IonicContact NH1-OE1 3Å; R27-E33 PolarHBondContact NH1-OE1 3.41Å; R27-E33 IonicContact NH1-OE2 2.67Å; R27-E33 PolarHBondContact NH1-OE2 2.86Å; R27-E33 IonicContact NH2-OE1 3.72Å; E33-W120 HydrophobicContact CB-CE3 4.35Å; E33-F121 CarbonylContact C-O 3.44Å; E33-F121 VanDerWaalsContact CA-O 3.24Å; E33-F121 WeakPolarHBondContact CA-O 3.13Å
34V98.7Very high96.9Very high0 Ų053 Ų530%026%0.259CS..EExtended strand (participates in β ladder)trans-111.6140.1-179.164.10000110.9L24 C25 F26 F121 A126 L141L24-V34 HydrophobicContact CB-CG2 4.38Å; L24-V34 HydrophobicContact CD2-CG2 4.49Å; C25-V34 CarbonylContact O-C 3.59Å; C25-V34 WeakPolarHBondContact O-CA 3.17Å; F26-V34 HydrophobicContact CD1-CB 4.09Å; F26-V34 HydrophobicContact CE1-CB 3.91Å; F26-V34 HydrophobicContact CE1-CG2 4.31Å; V34-F121 PolarHBondContact N-O 3.47Å; V34-F121 PolarHBondContact O-N 3.32Å; V34-A126 HydrophobicContact CG1-CB 3.44Å; V34-A126 VanDerWaalsContact CG1-CB 3.44Å; V34-L141 HydrophobicContact CB-CD2 4.38Å; V34-L141 HydrophobicContact CG1-CD1 4.28Å; V34-L141 HydrophobicContact CG1-CD2 4.1Å; V34-L141 HydrophobicContact CG2-CD2 4.35Å
35L98.8Very high96.8Very high3 Ų354.2 Ų54.22%0.01626%0.264CS..EExtended strand (participates in β ladder)trans-85.8122.9175.4-168.672.8000110C25 A71 V73 R118 W120C25-L35 HydrophobicContact CB-CB 3.99Å; C25-L35 PolarHBondContact O-N 2.94Å; L35-A71 HydrophobicContact CD2-CB 3.95Å; L35-V73 HydrophobicContact CD2-CG1 3.55Å; L35-V73 HydrophobicContact CD2-CG2 4.44Å; L35-R118 HydrophobicContact CD1-CB 4.09Å; L35-R118 HydrophobicContact CD1-CG 4.22Å; L35-R118 HydrophobicContact CD2-CB 4.5Å; L35-R118 HydrophobicContact CG-CB 4.32Å; L35-W120 HydrophobicContact CB-CD2 4.27Å; L35-W120 HydrophobicContact CB-CE3 3.83Å; L35-W120 HydrophobicContact CB-CH2 3.95Å; L35-W120 HydrophobicContact CB-CZ2 4.38Å; L35-W120 HydrophobicContact CB-CZ3 3.65Å; L35-W120 HydrophobicContact CD1-CD2 3.77Å; L35-W120 HydrophobicContact CD1-CE3 4.21Å; L35-W120 HydrophobicContact CD1-CG 4.06Å; L35-W120 HydrophobicContact CD1-CZ2 4.16Å
36L98.7Very high96.8Very high0 Ų056.4 Ų56.40%027%0.273CS..EExtended strand (participates in β ladder)trans-107.6160.4169.6-57.6-175.3000110.1W46 V48 R118 E119 F121 A126 V129 L130L36-W46 HydrophobicContact CB-CB 4.17Å; L36-W46 HydrophobicContact CB-CE3 4.06Å; L36-W46 HydrophobicContact CD1-CB 3.86Å; L36-V48 HydrophobicContact CD2-CG2 3.99Å; L36-R118 CarbonylContact O-C 3.59Å; L36-R118 WeakPolarHBondContact O-CA 3.34Å; L36-E119 PolarHBondContact N-O 2.95Å; L36-E119 PolarHBondContact O-N 3.5Å; L36-F121 HydrophobicContact CB-CD2 3.87Å; L36-F121 HydrophobicContact CB-CE2 3.88Å; L36-F121 HydrophobicContact CD1-CD2 3.69Å; L36-F121 HydrophobicContact CD1-CE2 3.99Å; L36-F121 HydrophobicContact CD1-CG 4.11Å; L36-F121 HydrophobicContact CG-CD2 3.71Å; L36-F121 HydrophobicContact CG-CE2 4.16Å; L36-F121 HydrophobicContact CG-CG 4.45Å; L36-A126 HydrophobicContact CD1-CB 4.04Å; L36-V129 HydrophobicContact CD1-CG2 3.8Å; L36-L130 HydrophobicContact CD1-CD1 4.24Å; L36-L130 HydrophobicContact CD1-CD2 4.31Å; L36-L130 HydrophobicContact CD1-CG 4.11Å; L36-L130 HydrophobicContact CD2-CD1 4.15Å
37V98.5Very high96.8Very high0 Ų057.3 Ų57.30%028%0.277CS..EExtended strand (participates in β ladder)trans-122.7151.9174.8-59.80000111.1W46 I47 P49 A71 R116 K117 R118V37-W46 VanDerWaalsContact C-CE3 3.43Å; V37-W46 CarbonylContact O-C 3.54Å; V37-W46 WeakPolarHBondContact O-CA 3.44Å; V37-I47 HydrophobicContact CG2-CD1 4.26Å; V37-I47 HydrophobicContact CG2-CG1 3.64Å; V37-I47 PolarHBondContact N-O 2.91Å; V37-I47 WeakPolarHBondContact O-CG1 2.76Å; V37-I47 PolarHBondContact O-N 2.77Å; V37-P49 HydrophobicContact CG1-CB 4.22Å; V37-P49 HydrophobicContact CG2-CB 4.05Å; V37-A71 HydrophobicContact CG1-CB 3.64Å; V37-R116 HydrophobicContact CB-CG 4.12Å; V37-K117 CarbonylContact C-O 3.46Å; V37-K117 WeakPolarHBondContact CA-O 3.27Å; V37-K117 WeakPolarHBondContact CB-O 3.48Å; V37-R118 HydrophobicContact CG1-CB 4.06Å
38S97.9Very high96.8Very high4 Ų452 Ų523%0.02826%0.258CS..EExtended strand (participates in β ladder)trans-66.314317562.40000110.3Q45 R116 K117S38-Q45 CarbonylContact C-O 3.09Å; S38-Q45 WeakPolarHBondContact CA-O 3.26Å; S38-R116 PolarHBondContact O-NH1 3.12Å; S38-K117 PolarHBondContact N-O 3.28Å; S38-K117 PolarHBondContact OG-N 3.21Å
39S96.7Very high96.8Very high8 Ų850 Ų506%0.05624%0.244CC..  trans-66.4132.7174.8155.80000111.2R41 Y42 P43 Q45S39-R41 PolarHBondContact O-N 3.21Å; S39-R41 PolarHBondContact OG-N 2.67Å; S39-Y42 VanDerWaalsContact CB-O 3.27Å; S39-Y42 WeakPolarHBondContact CB-O 3.08Å; S39-Y42 CarbonylContact O-C 3.51Å; S39-Y42 VanDerWaalsContact O-C 3.32Å; S39-Y42 PolarHBondContact O-N 3.49Å; S39-Y42 PolarHBondContact OG-N 3.1Å; S39-P43 WeakPolarHBondContact O-CA 3.13Å; S39-Q45 PolarHBondContact N-O 3.1Å
40S93Very high96.9Very high41 Ų4144.4 Ų44.429%0.28722%0.218SC..SBendtrans-63-22.7176.859.20000113.8
41R92.6Very high96.9Very high138 Ų13837.8 Ų37.852%0.52119%0.189SC..SBendtrans-95.5-29.6178.7-174.3170.4179.9178.1-1.3113.4M2 S39M2-R41 HydrophobicContact CE-CG 4.12Å; S39-R41 PolarHBondContact O-N 3.21Å; S39-R41 PolarHBondContact OG-N 2.67Å
42Y95.1Very high96.8Very high98 Ų9836.7 Ų36.738%0.38418%0.184SC..  trans-13883.7-175.4-55.9-71.2000107.5S39 D44 Q45S39-Y42 VanDerWaalsContact CB-O 3.27Å; S39-Y42 WeakPolarHBondContact CB-O 3.08Å; S39-Y42 CarbonylContact O-C 3.51Å; S39-Y42 VanDerWaalsContact O-C 3.32Å; S39-Y42 PolarHBondContact O-N 3.49Å; S39-Y42 PolarHBondContact OG-N 3.1Å; Y42-D44 VanDerWaalsContact C-OD1 3.24Å; Y42-D44 PolarHBondContact O-N 2.88Å; Y42-Q45 VanDerWaalsContact CB-CD 3.49Å; Y42-Q45 WeakPolarHBondContact O-CB 3.2Å; Y42-Q45 PolarHBondContact O-N 3.02Å
43P94.3Very high96.9Very high86 Ų8632 Ų3256%0.55816%0.159SC*.THydrogen-bonded Turntrans-62.8-12.3-170-25.836.2000115.4S39S39-P43 WeakPolarHBondContact O-CA 3.13Å
44D94.6Very high96.7Very high127 Ų12732.2 Ų32.268%0.67916%0.16SC*.THydrogen-bonded Turntrans-82.9-9.6172.960.1-46.5000113.6Y42Y42-D44 VanDerWaalsContact C-OD1 3.24Å; Y42-D44 PolarHBondContact O-N 2.88Å
45Q96.9Very high96.5Very high24 Ų2435.6 Ų35.611%0.11218%0.182CC..SBendtrans-106.6145179.9-56.8-179.1-4.400111.7S38 S39 Y42 H133S38-Q45 CarbonylContact C-O 3.09Å; S38-Q45 WeakPolarHBondContact CA-O 3.26Å; S39-Q45 PolarHBondContact N-O 3.1Å; Y42-Q45 VanDerWaalsContact CB-CD 3.49Å; Y42-Q45 WeakPolarHBondContact O-CB 3.2Å; Y42-Q45 PolarHBondContact O-N 3.02Å; Q45-H133 VanDerWaalsContact CD-CG 3.45Å; Q45-H133 HydrophobicContact CG-CB 4.34Å; Q45-H133 PolarHBondContact NE2-ND1 3.4Å
46W98.1Very high96.2Very high46 Ų4645.1 Ų45.117%0.17423%0.227CC..EExtended strand (participates in β ladder)trans-97.3147176.9-62.6103.8000112.3L36 V37 K117 E119 F121 V129 L130L36-W46 HydrophobicContact CB-CB 4.17Å; L36-W46 HydrophobicContact CB-CE3 4.06Å; L36-W46 HydrophobicContact CD1-CB 3.86Å; V37-W46 VanDerWaalsContact C-CE3 3.43Å; V37-W46 CarbonylContact O-C 3.54Å; V37-W46 WeakPolarHBondContact O-CA 3.44Å; W46-K117 HydrophobicContact CH2-CB 4.24Å; W46-K117 HydrophobicContact CZ3-CB 4.47Å; W46-E119 HydrophobicContact CH2-CB 3.47Å; W46-E119 VanDerWaalsContact CH2-CB 3.47Å; W46-E119 HydrophobicContact CZ2-CB 3.99Å; W46-E119 VanDerWaalsContact CZ2-OE2 3.22Å; W46-E119 WeakPolarHBondContact CZ2-OE2 3.33Å; W46-E119 HydrophobicContact CZ3-CB 3.86Å; W46-F121 AromaticContact CD1-CZ 3.78Å; W46-F121 AromaticContact CD2-CE2 3.87Å; W46-F121 HydrophobicContact CD2-CE2 3.87Å; W46-F121 AromaticContact CD2-CZ 3.78Å; W46-F121 HydrophobicContact CD2-CZ 3.78Å; W46-F121 AromaticContact CE2-CZ 3.63Å; W46-F121 HydrophobicContact CE3-CE2 4.09Å; W46-F121 HydrophobicContact CE3-CZ 4.44Å; W46-F121 HydrophobicContact CG-CE2 4.16Å; W46-F121 AromaticContact CG-CZ 3.89Å; W46-F121 HydrophobicContact CG-CZ 3.89Å; W46-F121 HydrophobicContact CZ2-CE2 4.49Å; W46-F121 HydrophobicContact CZ2-CZ 4.16Å; W46-F121 AromaticContact NE1-CZ 3.61Å; W46-V129 HydrophobicContact CB-CG2 4.13Å; W46-V129 HydrophobicContact CG-CG2 4.49Å; W46-L130 WeakPolarHBondContact O-CD2 3.34Å
47I98Very high96.1Very high20 Ų2046.8 Ų46.810%0.10324%0.235CC..EExtended strand (participates in β ladder)trans-141.5156.217871171.7000110.8V37 K134V37-I47 HydrophobicContact CG2-CD1 4.26Å; V37-I47 HydrophobicContact CG2-CG1 3.64Å; V37-I47 PolarHBondContact N-O 2.91Å; V37-I47 WeakPolarHBondContact O-CG1 2.76Å; V37-I47 PolarHBondContact O-N 2.77Å; I47-K134 HydrophobicContact CG2-CD 4.4Å; I47-K134 HydrophobicContact CG2-CG 3.81Å
48V98.4Very high96Very high4 Ų453.8 Ų53.82%0.02427%0.267CS..  trans-70.8131.4164.4175.50000108.3A22 C23 L24 L36 L130 H137 Y140A22-V48 HydrophobicContact CB-CG1 4.26Å; C23-V48 WeakPolarHBondContact O-CG1 3.37Å; L24-V48 HydrophobicContact CD2-CG1 3.99Å; L24-V48 HydrophobicContact CD2-CG2 3.93Å; L36-V48 HydrophobicContact CD2-CG2 3.99Å; V48-L130 HydrophobicContact CG2-CD1 4.07Å; V48-H137 HydrophobicContact CB-CB 4.47Å; V48-H137 HydrophobicContact CG2-CB 3.96Å; V48-H137 PolarHBondContact N-ND1 2.72Å; V48-H137 VanDerWaalsContact N-ND1 3.18Å; V48-Y140 HydrophobicContact CB-CD2 4.39Å; V48-Y140 HydrophobicContact CG1-CD2 4.27Å; V48-Y140 HydrophobicContact CG2-CD2 4.2Å
49P98.4Very high96Very high0 Ų054.4 Ų54.40%027%0.271CS..  trans-66.513717928.5-35.2000111.1A22 C23 V37 V67 E70 A71A22-P49 WeakPolarHBondContact CA-O 3.35Å; A22-P49 WeakPolarHBondContact CB-O 3.35Å; C23-P49 PolarHBondContact N-O 3.26Å; V37-P49 HydrophobicContact CG1-CB 4.22Å; V37-P49 HydrophobicContact CG2-CB 4.05Å; P49-V67 HydrophobicContact CB-CG1 4.04Å; P49-V67 HydrophobicContact CG-CG1 3.81Å; P49-E70 HydrophobicContact CB-CB 4.11Å; P49-A71 HydrophobicContact CB-CB 4.13Å; P49-A71 HydrophobicContact CG-CB 4.22Å
50G97.8Very high96.1Very high3 Ų354.5 Ų54.53%0.03127%0.274CS..EExtended strand (participates in β ladder)trans163155.7-177.900000113.4R20 A21 E70R20-G50 PolarHBondContact NH2-O 3.05Å; A21-G50 CarbonylContact O-C 3.32Å; A21-G50 WeakPolarHBondContact O-CA 3.38Å; G50-E70 PolarHBondContact N-OE2 2.85Å
51G96.3Very high96.3Very high6 Ų654.3 Ų54.36%0.06228%0.278CS..EExtended strand (participates in β ladder)trans-150.2-153.3-170.800000113.6R20 A21 E66R20-G51 WeakPolarHBondContact CA-O 3.31Å; R20-G51 WeakPolarHBondContact CB-O 3.33Å; R20-G51 VanDerWaalsContact CG-O 3.3Å; R20-G51 WeakPolarHBondContact CG-O 3.49Å; R20-G51 PolarHBondContact NE-O 3.47Å; R20-G51 VanDerWaalsContact NE-O 3.13Å; A21-G51 PolarHBondContact N-O 3.04Å; A21-G51 PolarHBondContact O-N 3.29Å; G51-E66 WeakPolarHBondContact CA-OE1 3.24Å; G51-E66 WeakPolarHBondContact CA-OE2 3.43Å; G51-E66 PolarHBondContact N-OE2 3.12Å
52G96.1Very high96.6Very high2 Ų247.8 Ų47.82%0.02125%0.253CS..EExtended strand (participates in β ladder)trans-87.9141.9-178.200000110.2R65 E66G52-R65 PolarHBondContact O-NH2 3.35Å; G52-E66 PolarHBondContact N-OE1 3.01Å
53M97.1Very high96.8Very high1 Ų143.1 Ų43.11%0.00524%0.235CC..PPolyproline II helixtrans-72.4137.3168.2-64.4177.660.300109.7T11 K19 A21 E57 P59 A62 Y95T11-M53 WeakPolarHBondContact CG2-O 3.37Å; T11-M53 PolarHBondContact OG1-O 2.99Å; K19-M53 HydrophobicContact CB-CB 4.11Å; K19-M53 HydrophobicContact CB-CG 4.21Å; K19-M53 HydrophobicContact CB-SD 3.79Å; K19-M53 PolarHBondContact O-N 2.87Å; A21-M53 HydrophobicContact CB-CG 4.23Å; M53-E57 WeakPolarHBondContact CE-O 3.35Å; M53-P59 HydrophobicContact CE-CB 4.11Å; M53-P59 HydrophobicContact CE-CG 3.7Å; M53-P59 HydrophobicContact SD-CB 4.3Å; M53-P59 HydrophobicContact SD-CG 4.24Å; M53-A62 HydrophobicContact CB-CB 4.3Å; M53-A62 HydrophobicContact CG-CB 3.73Å; M53-Y95 HydrophobicContact SD-CD2 4.04Å; M53-Y95 HydrophobicContact SD-CE2 4.19Å
54E95.7Very high97Very high66 Ų6641.5 Ų41.531%0.30822%0.224SC..PPolyproline II helixtrans-80.9162.3173.8-67.3-175.4179.100111.2E56 E57 R65E54-E56 PolarHBondContact O-N 3.24Å; E54-E57 HydrophobicContact CB-CB 4.2Å; E54-E57 PolarHBondContact N-OE2 2.93Å; E54-E57 WeakPolarHBondContact O-CB 3.23Å; E54-E57 PolarHBondContact O-N 2.98Å; E54-R65 IonicContact OE1-CZ 2.77Å; E54-R65 IonicContact OE1-NE 3.1Å; E54-R65 IonicContact OE1-NH1 3.16Å
55P94.1Very high97.1Very high70 Ų7037.5 Ų37.546%0.45520%0.199SC..THydrogen-bonded Turntrans-53.9137.1173.9-25.935.9000111.3T9 T11 E57T9-P55 HydrophobicContact CG2-CG 3.67Å; T11-P55 HydrophobicContact CG2-CB 4.43Å; T11-P55 HydrophobicContact CG2-CG 4.03Å; P55-E57 PolarHBondContact O-N 3.4Å
56E92.8Very high97.2Very high204 Ų20436.4 Ų36.495%0.95319%0.194SC*.THydrogen-bonded Turntrans62.74.8178.8-50.8-176.1149.200115.4E54E54-E56 PolarHBondContact O-N 3.24Å
57E95.6Very high97.2Very high35 Ų3534.3 Ų34.316%0.16419%0.186CC..  trans-81.6131.2178-165.8178.4-146.500111.5M53 E54 P55 A62 R65M53-E57 WeakPolarHBondContact CE-O 3.35Å; E54-E57 HydrophobicContact CB-CB 4.2Å; E54-E57 PolarHBondContact N-OE2 2.93Å; E54-E57 WeakPolarHBondContact O-CB 3.23Å; E54-E57 PolarHBondContact O-N 2.98Å; P55-E57 PolarHBondContact O-N 3.4Å; E57-A62 VanDerWaalsContact CD-CB 3.42Å; E57-A62 HydrophobicContact CG-CB 3.96Å; E57-A62 VanDerWaalsContact OE1-CA 3.23Å; E57-A62 WeakPolarHBondContact OE1-CA 3.49Å; E57-A62 PolarHBondContact OE1-N 3.16Å; E57-A62 WeakPolarHBondContact OE2-CA 3.34Å; E57-A62 WeakPolarHBondContact OE2-CB 3.34Å; E57-R65 IonicContact OE1-CZ 2.56Å; E57-R65 IonicContact OE1-NE 3.34Å; E57-R65 PolarHBondContact OE1-NE 3.49Å; E57-R65 IonicContact OE1-NH2 2.67Å; E57-R65 PolarHBondContact OE1-NH2 3.05Å; E57-R65 IonicContact OE2-CZ 3Å; E57-R65 IonicContact OE2-NE 3.58Å; E57-R65 IonicContact OE2-NH2 2.75Å; E57-R65 PolarHBondContact OE2-NH2 2.82Å
58E97Very high97.2Very high146 Ų14638.5 Ų38.568%0.68220%0.201SC*.  trans-71.9143.8171.4-72.4-61142.700110.9G60 G61 A62E58-G60 VanDerWaalsContact C-N 3.26Å; E58-G60 PolarHBondContact O-N 2.83Å; E58-G60 VanDerWaalsContact O-N 3.12Å; E58-G61 PolarHBondContact O-N 2.93Å; E58-A62 PolarHBondContact O-N 2.97Å
59P98Very high97.2Very high17 Ų1739 Ų3911%0.1120%0.203CC..Hα-helixtrans-53.6-38.3-176.3-25.231.2000114.8A21 M53 A63 Y95 Y97A21-P59 WeakPolarHBondContact CB-O 3.15Å; M53-P59 HydrophobicContact CE-CB 4.11Å; M53-P59 HydrophobicContact CE-CG 3.7Å; M53-P59 HydrophobicContact SD-CB 4.3Å; M53-P59 HydrophobicContact SD-CG 4.24Å; P59-A63 WeakPolarHBondContact O-CB 3.24Å; P59-A63 PolarHBondContact O-N 2.77Å; P59-Y95 HydrophobicContact CB-CD1 3.71Å; P59-Y95 HydrophobicContact CB-CD2 4.05Å; P59-Y95 HydrophobicContact CB-CE1 4.27Å; P59-Y95 HydrophobicContact CB-CG 3.6Å; P59-Y95 HydrophobicContact CG-CD1 3.87Å; P59-Y95 HydrophobicContact CG-CD2 4.23Å; P59-Y95 HydrophobicContact CG-CE1 3.89Å; P59-Y95 HydrophobicContact CG-CE2 4.27Å; P59-Y95 HydrophobicContact CG-CG 4.05Å; P59-Y97 HydrophobicContact CB-CE2 4.09Å
60G98.3Very high97.2Very high11 Ų1139.6 Ų39.611%0.11321%0.206CC..Hα-helixtrans-67.3-39.1176.800000113E58 A63 V64E58-G60 VanDerWaalsContact C-N 3.26Å; E58-G60 PolarHBondContact O-N 2.83Å; E58-G60 VanDerWaalsContact O-N 3.12Å; G60-A63 PolarHBondContact O-N 3.41Å; G60-V64 WeakPolarHBondContact O-CG2 3.47Å; G60-V64 PolarHBondContact O-N 2.94Å; G60-V64 VanDerWaalsContact O-N 3.1Å
61G98.1Very high97.2Very high37 Ų3739.4 Ų39.438%0.38121%0.205SC..Hα-helixtrans-63.4-46.1174.800000111.5E58 A63 V64 R65E58-G61 PolarHBondContact O-N 2.93Å; G61-A63 VanDerWaalsContact C-N 3.31Å; G61-A63 PolarHBondContact O-N 3.35Å; G61-V64 PolarHBondContact O-N 3.21Å; G61-R65 WeakPolarHBondContact O-CB 3.38Å; G61-R65 PolarHBondContact O-N 2.93Å
62A98.2Very high97.3Very high0 Ų039.1 Ų39.10%020%0.202CC..Hα-helixtrans-57.9-43.4174.400000112.1A21 M53 E57 E58 V64 R65 E66A21-A62 HydrophobicContact CB-CB 3.59Å; M53-A62 HydrophobicContact CB-CB 4.3Å; M53-A62 HydrophobicContact CG-CB 3.73Å; E57-A62 VanDerWaalsContact CD-CB 3.42Å; E57-A62 HydrophobicContact CG-CB 3.96Å; E57-A62 VanDerWaalsContact OE1-CA 3.23Å; E57-A62 WeakPolarHBondContact OE1-CA 3.49Å; E57-A62 PolarHBondContact OE1-N 3.16Å; E57-A62 WeakPolarHBondContact OE2-CA 3.34Å; E57-A62 WeakPolarHBondContact OE2-CB 3.34Å; E58-A62 PolarHBondContact O-N 2.97Å; A62-V64 PolarHBondContact O-N 2.86Å; A62-R65 PolarHBondContact O-N 3.1Å; A62-E66 WeakPolarHBondContact O-CB 3.4Å; A62-E66 WeakPolarHBondContact O-CG 3.36Å; A62-E66 PolarHBondContact O-N 2.99Å
63A98.4Very high97.4Very high0 Ų039.1 Ų39.10%020%0.201CC..Hα-helixtrans-62.5-44.5179.800000111.7A21 C23 P59 G60 G61 V67 Y97A21-A63 HydrophobicContact CB-CB 3.96Å; C23-A63 WeakPolarHBondContact SG-CB 3.36Å; P59-A63 WeakPolarHBondContact O-CB 3.24Å; P59-A63 PolarHBondContact O-N 2.77Å; G60-A63 PolarHBondContact O-N 3.41Å; G61-A63 VanDerWaalsContact C-N 3.31Å; G61-A63 PolarHBondContact O-N 3.35Å; A63-V67 WeakPolarHBondContact O-CG1 3.43Å; A63-V67 PolarHBondContact O-N 3.49Å; A63-Y97 HydrophobicContact CB-CD2 3.85Å; A63-Y97 HydrophobicContact CB-CG 4.49Å
64V98.5Very high97.5Very high53 Ų5342.2 Ų42.232%0.32121%0.214SC..Hα-helixtrans-65.7-46.1177.5173.30000111.6G60 G61 A62 E66 V67 Y68 L77G60-V64 WeakPolarHBondContact O-CG2 3.47Å; G60-V64 PolarHBondContact O-N 2.94Å; G60-V64 VanDerWaalsContact O-N 3.1Å; G61-V64 PolarHBondContact O-N 3.21Å; A62-V64 PolarHBondContact O-N 2.86Å; V64-E66 PolarHBondContact O-N 2.8Å; V64-V67 WeakPolarHBondContact O-CG2 3.44Å; V64-V67 PolarHBondContact O-N 3.38Å; V64-Y68 PolarHBondContact O-N 3.45Å; V64-Y68 VanDerWaalsContact O-N 3.1Å; V64-L77 HydrophobicContact CG2-CB 4.22Å; V64-L77 HydrophobicContact CG2-CD1 4.02Å; V64-L77 HydrophobicContact CG2-CD2 4.04Å; V64-L77 HydrophobicContact CG2-CG 4.33Å
65R98.1Very high97.6Very high43 Ų4340.2 Ų40.216%0.16221%0.212CC..Hα-helixtrans-58.3-49.1176.8177.8-179.353.468.53.1111.1G52 E54 E57 G61 A62 V67 Y68 E69G52-R65 PolarHBondContact O-NH2 3.35Å; E54-R65 IonicContact OE1-CZ 2.77Å; E54-R65 IonicContact OE1-NE 3.1Å; E54-R65 IonicContact OE1-NH1 3.16Å; E57-R65 IonicContact OE1-CZ 2.56Å; E57-R65 IonicContact OE1-NE 3.34Å; E57-R65 PolarHBondContact OE1-NE 3.49Å; E57-R65 IonicContact OE1-NH2 2.67Å; E57-R65 PolarHBondContact OE1-NH2 3.05Å; E57-R65 IonicContact OE2-CZ 3Å; E57-R65 IonicContact OE2-NE 3.58Å; E57-R65 IonicContact OE2-NH2 2.75Å; E57-R65 PolarHBondContact OE2-NH2 2.82Å; G61-R65 WeakPolarHBondContact O-CB 3.38Å; G61-R65 PolarHBondContact O-N 2.93Å; A62-R65 PolarHBondContact O-N 3.1Å; R65-V67 PolarHBondContact O-N 3.45Å; R65-Y68 WeakPolarHBondContact O-CB 3.44Å; R65-Y68 PolarHBondContact O-N 3.21Å; R65-E69 HydrophobicContact CG-CG 4.38Å; R65-E69 WeakPolarHBondContact CG-OE1 3.21Å; R65-E69 IonicContact NH1-OE1 2.85Å; R65-E69 PolarHBondContact NH1-OE1 3.38Å; R65-E69 IonicContact NH1-OE2 3.15Å; R65-E69 WeakPolarHBondContact O-CG 3.4Å; R65-E69 PolarHBondContact O-N 2.96Å
66E98.2Very high97.8Very high1 Ų142.6 Ų42.61%0.00522%0.215CC..Hα-helixtrans-63.4-38.4-176.5-71.1-72.3172.500112.5Q8 G51 G52 A62 V64 E69 E70Q8-E66 PolarHBondContact NE2-OE1 3.46Å; G51-E66 WeakPolarHBondContact CA-OE1 3.24Å; G51-E66 WeakPolarHBondContact CA-OE2 3.43Å; G51-E66 PolarHBondContact N-OE2 3.12Å; G52-E66 PolarHBondContact N-OE1 3.01Å; A62-E66 WeakPolarHBondContact O-CB 3.4Å; A62-E66 WeakPolarHBondContact O-CG 3.36Å; A62-E66 PolarHBondContact O-N 2.99Å; V64-E66 PolarHBondContact O-N 2.8Å; E66-E69 PolarHBondContact O-N 3.27Å; E66-E70 VanDerWaalsContact O-CB 3.31Å; E66-E70 WeakPolarHBondContact O-CB 3.27Å; E66-E70 WeakPolarHBondContact O-CG 3.42Å; E66-E70 PolarHBondContact O-N 2.99Å
67V98.5Very high98.1Very high1 Ų135.3 Ų35.31%0.00618%0.182CC..Hα-helixtrans-75-28.3177.1-57.70000113.4C23 P49 A63 V64 R65 A71 G72 V73 L99C23-V67 HydrophobicContact CB-CG1 3.63Å; P49-V67 HydrophobicContact CB-CG1 4.04Å; P49-V67 HydrophobicContact CG-CG1 3.81Å; A63-V67 WeakPolarHBondContact O-CG1 3.43Å; A63-V67 PolarHBondContact O-N 3.49Å; V64-V67 WeakPolarHBondContact O-CG2 3.44Å; V64-V67 PolarHBondContact O-N 3.38Å; R65-V67 PolarHBondContact O-N 3.45Å; V67-A71 CarbonylContact O-C 3.48Å; V67-A71 WeakPolarHBondContact O-CA 3.2Å; V67-A71 WeakPolarHBondContact O-CB 3.16Å; V67-A71 PolarHBondContact O-N 2.97Å; V67-G72 PolarHBondContact O-N 3.34Å; V67-V73 HydrophobicContact CB-CG2 4.14Å; V67-V73 HydrophobicContact CG2-CG2 4.19Å; V67-L99 HydrophobicContact CG2-CD1 4.08Å
68Y98.3Very high98.2Very high109 Ų10935.4 Ų35.443%0.42719%0.193SC..Hα-helixtrans-62.3-48.2169.3-179.6-94.6000110.6V64 R65 G72 K74 L105V64-Y68 PolarHBondContact O-N 3.45Å; V64-Y68 VanDerWaalsContact O-N 3.1Å; R65-Y68 WeakPolarHBondContact O-CB 3.44Å; R65-Y68 PolarHBondContact O-N 3.21Å; Y68-G72 VanDerWaalsContact O-CA 3.31Å; Y68-G72 WeakPolarHBondContact O-CA 3.03Å; Y68-G72 PolarHBondContact O-N 2.8Å; Y68-G72 VanDerWaalsContact O-N 3.16Å; Y68-K74 HydrophobicContact CD2-CG 4.09Å; Y68-K74 HydrophobicContact CE2-CG 4.42Å; Y68-L105 HydrophobicContact CD2-CD1 3.9Å; Y68-L105 HydrophobicContact CE2-CD1 3.3Å
69E97.2Very high98.2Very high13 Ų1334.3 Ų34.36%0.06118%0.182CC..Hα-helixtrans-69.8-43.1-179.6-67.3175.9-175.300114K3 K5 R65 E66 W108 D110K3-E69 IonicContact NZ-OE2 3.3Å; K3-E69 PolarHBondContact NZ-OE2 3.34Å; K5-E69 IonicContact NZ-OE1 3.77Å; K5-E69 PolarHBondContact NZ-OE1 3.1Å; K5-E69 IonicContact NZ-OE2 2.77Å; K5-E69 PolarHBondContact NZ-OE2 3.45Å; R65-E69 HydrophobicContact CG-CG 4.38Å; R65-E69 WeakPolarHBondContact CG-OE1 3.21Å; R65-E69 IonicContact NH1-OE1 2.85Å; R65-E69 PolarHBondContact NH1-OE1 3.38Å; R65-E69 IonicContact NH1-OE2 3.15Å; R65-E69 WeakPolarHBondContact O-CG 3.4Å; R65-E69 PolarHBondContact O-N 2.96Å; E66-E69 PolarHBondContact O-N 3.27Å; E69-W108 VanDerWaalsContact O-CD1 3.23Å; E69-D110 VanDerWaalsContact O-CB 3.28Å; E69-D110 WeakPolarHBondContact O-CB 3.35Å; E69-D110 PolarHBondContact O-N 3Å
70E98.1Very high98.2Very high13 Ų1337.1 Ų37.16%0.06120%0.196CC..Hα-helixtrans-93-34-171.5-62.1-151.8140.500113K3 P49 G50 E66 W108 R116K3-E70 IonicContact NZ-OE1 3.85Å; P49-E70 HydrophobicContact CB-CB 4.11Å; G50-E70 PolarHBondContact N-OE2 2.85Å; E66-E70 VanDerWaalsContact O-CB 3.31Å; E66-E70 WeakPolarHBondContact O-CB 3.27Å; E66-E70 WeakPolarHBondContact O-CG 3.42Å; E66-E70 PolarHBondContact O-N 2.99Å; E70-W108 PolarHBondContact O-NE1 2.92Å; E70-R116 WeakPolarHBondContact O-CD 3.43Å; E70-R116 IonicContact OE1-CZ 3.56Å; E70-R116 IonicContact OE1-NH2 3.41Å; E70-R116 PolarHBondContact OE1-NH2 3.48Å; E70-R116 IonicContact OE2-NH1 3.75Å; E70-R116 IonicContact OE2-NH2 3.52Å
71A98.4Very high98.1Very high0 Ų037.6 Ų37.60%020%0.196CC..Hα-helixtrans-114.4-10.5-174.500000113.7L35 V37 P49 V67 V73 R118L35-A71 HydrophobicContact CD2-CB 3.95Å; V37-A71 HydrophobicContact CG1-CB 3.64Å; P49-A71 HydrophobicContact CB-CB 4.13Å; P49-A71 HydrophobicContact CG-CB 4.22Å; V67-A71 CarbonylContact O-C 3.48Å; V67-A71 WeakPolarHBondContact O-CA 3.2Å; V67-A71 WeakPolarHBondContact O-CB 3.16Å; V67-A71 PolarHBondContact O-N 2.97Å; A71-V73 VanDerWaalsContact C-N 3.33Å; A71-V73 HydrophobicContact CB-CG2 4.09Å; A71-V73 PolarHBondContact O-N 2.77Å; A71-R118 WeakPolarHBondContact O-CD 3.28Å; A71-R118 PolarHBondContact O-NH1 3.48Å
72G98.5Very high98Very high0 Ų036.3 Ų36.30%018%0.183CC..  trans63.238.717900000112.7V67 Y68 L105 W108 R118V67-G72 PolarHBondContact O-N 3.34Å; Y68-G72 VanDerWaalsContact O-CA 3.31Å; Y68-G72 WeakPolarHBondContact O-CA 3.03Å; Y68-G72 PolarHBondContact O-N 2.8Å; Y68-G72 VanDerWaalsContact O-N 3.16Å; G72-L105 WeakPolarHBondContact O-CB 3.29Å; G72-L105 WeakPolarHBondContact O-CG 3.47Å; G72-L105 PolarHBondContact O-N 3.07Å; G72-W108 VanDerWaalsContact CA-CG 3.43Å; G72-R118 PolarHBondContact O-NH1 3.23Å
73V98.6Very high97.9Very high1 Ų140.1 Ų40.11%0.00620%0.202CC..EExtended strand (participates in β ladder)trans-124.4150-179.7-63.60000111.8L35 V67 A71 V101 E103 I104L35-V73 HydrophobicContact CD2-CG1 3.55Å; L35-V73 HydrophobicContact CD2-CG2 4.44Å; V67-V73 HydrophobicContact CB-CG2 4.14Å; V67-V73 HydrophobicContact CG2-CG2 4.19Å; A71-V73 VanDerWaalsContact C-N 3.33Å; A71-V73 HydrophobicContact CB-CG2 4.09Å; A71-V73 PolarHBondContact O-N 2.77Å; V73-V101 HydrophobicContact CB-CG1 4Å; V73-V101 HydrophobicContact CB-CG2 4.18Å; V73-V101 HydrophobicContact CG1-CG1 3.97Å; V73-V101 HydrophobicContact CG1-CG2 4.34Å; V73-V101 HydrophobicContact CG2-CG2 4.22Å; V73-E103 WeakPolarHBondContact CA-O 3.01Å; V73-I104 HydrophobicContact CG1-CG1 4.3Å
74K98.6Very high97.8Very high66 Ų6641 Ų4129%0.28721%0.206SC..EExtended strand (participates in β ladder)trans-119.4157.7163.1-50.3-175-161.1132.80109.1Y68 T102 E103Y68-K74 HydrophobicContact CD2-CG 4.09Å; Y68-K74 HydrophobicContact CE2-CG 4.42Å; K74-T102 PolarHBondContact O-N 3.11Å; K74-T102 PolarHBondContact O-OG1 3.06Å; K74-E103 HydrophobicContact CB-CB 4.13Å; K74-E103 WeakPolarHBondContact CD-OE2 3.44Å; K74-E103 PolarHBondContact N-O 3.27Å; K74-E103 IonicContact NZ-OE1 2.81Å; K74-E103 PolarHBondContact NZ-OE1 2.95Å; K74-E103 IonicContact NZ-OE2 2.87Å; K74-E103 PolarHBondContact NZ-OE2 3.49Å; K74-E103 PolarHBondContact O-N 2.97Å; K74-E103 VanDerWaalsContact O-N 3.13Å
75G98.1Very high97.6Very high24 Ų2442.5 Ų42.525%0.24721%0.21CC..EExtended strand (participates in β ladder)trans-174178.2-177.700000113.7L77 T100 T102G75-L77 PolarHBondContact O-N 3.27Å; G75-T100 CarbonylContact C-O 3.49Å; G75-T100 WeakPolarHBondContact CA-O 3Å; G75-T102 WeakPolarHBondContact CA-OG1 3.15Å
76K98.3Very high97Very high120 Ų12043.3 Ų43.352%0.52222%0.215SC..EExtended strand (participates in β ladder)trans-79.8112.5172.2-175.2-176.6176.6-169.90108.5G78 L99 T100K76-G78 PolarHBondContact O-N 3.07Å; K76-L99 WeakPolarHBondContact O-CA 3.28Å; K76-T100 PolarHBondContact N-O 3.08Å; K76-T100 PolarHBondContact O-N 3.25Å
77L98.5Very high95.9Very high52 Ų5247.6 Ų47.627%0.27224%0.238SC..EExtended strand (participates in β ladder)trans-67.2124.5171.6-170.869.3000109.2V64 G75 Y97 L99V64-L77 HydrophobicContact CG2-CB 4.22Å; V64-L77 HydrophobicContact CG2-CD1 4.02Å; V64-L77 HydrophobicContact CG2-CD2 4.04Å; V64-L77 HydrophobicContact CG2-CG 4.33Å; G75-L77 PolarHBondContact O-N 3.27Å; L77-Y97 HydrophobicContact CD1-CD1 4.1Å; L77-Y97 HydrophobicContact CD1-CG 3.97Å; L77-Y97 HydrophobicContact CD2-CD1 4.3Å; L77-Y97 HydrophobicContact CG-CD1 4.22Å; L77-L99 HydrophobicContact CD1-CD1 4.43Å
78G97.4Very high94.6Very high37 Ų3756.3 Ų56.338%0.38128%0.279SS..EExtended strand (participates in β ladder)trans-101.9-146.8179.300000112.5K76 V98K76-G78 PolarHBondContact O-N 3.07Å; G78-V98 WeakPolarHBondContact CA-O 3.35Å; G78-V98 PolarHBondContact N-O 3.39Å
79R97.2Very high93.3Very high122 Ų12257.6 Ų57.646%0.4629%0.293SS..EExtended strand (participates in β ladder)trans-66.7151-176.567.4-171.3179.1-73.2-0.2112.8E31 L81 Y97 V98 L144E31-R79 IonicContact OE1-CZ 3.98Å; E31-R79 IonicContact OE1-NH1 2.67Å; E31-R79 PolarHBondContact OE1-NH1 3.43Å; E31-R79 IonicContact OE1-NH2 3.69Å; E31-R79 PolarHBondContact OE1-NH2 3.02Å; E31-R79 VanDerWaalsContact OE1-NH2 3.1Å; E31-R79 IonicContact OE2-CZ 2.72Å; E31-R79 IonicContact OE2-NH1 3.81Å; E31-R79 IonicContact OE2-NH2 2.99Å; E31-R79 PolarHBondContact OE2-NH2 3Å; R79-L81 PolarHBondContact O-N 2.75Å; R79-Y97 WeakPolarHBondContact O-CA 3.19Å; R79-V98 HydrophobicContact CG-CB 4.36Å; R79-V98 HydrophobicContact CG-CG2 4.08Å; R79-V98 PolarHBondContact O-N 2.79Å; R79-L144 VanDerWaalsContact NH2-CD1 3.33Å
80L98Very high92.4Very high76 Ų7663.4 Ų63.440%0.39831%0.314SS..EExtended strand (participates in β ladder)trans-70.8113.2160176.867.8000108G82 Y95 V96 Y97L80-G82 VanDerWaalsContact C-N 3.34Å; L80-Y95 HydrophobicContact CD1-CD1 4.22Å; L80-V96 WeakPolarHBondContact CD1-O 3.34Å; L80-Y97 HydrophobicContact CB-CD1 4.1Å; L80-Y97 HydrophobicContact CB-CE1 3.73Å; L80-Y97 HydrophobicContact CD1-CD1 4.47Å; L80-Y97 HydrophobicContact CD1-CD2 4.03Å; L80-Y97 HydrophobicContact CD1-CE1 4.17Å; L80-Y97 HydrophobicContact CD1-CE2 3.69Å; L80-Y97 HydrophobicContact CD1-CG 4.41Å
81L96.7Very high92Very high22 Ų2267.7 Ų67.712%0.11533%0.333CS..EExtended strand (participates in β ladder)trans-71.3-34.2176-178.162.9000111.4L24 R79 V96 Y140 K143 L144L24-L81 HydrophobicContact CD1-CD2 3.6Å; R79-L81 PolarHBondContact O-N 2.75Å; L81-V96 WeakPolarHBondContact CB-O 3.35Å; L81-V96 HydrophobicContact CD2-CG1 4.32Å; L81-V96 PolarHBondContact N-O 2.75Å; L81-Y140 VanDerWaalsContact CD2-O 3.26Å; L81-Y140 WeakPolarHBondContact CD2-O 3.48Å; L81-K143 HydrophobicContact CD1-CG 4.45Å; L81-K143 HydrophobicContact CG-CD 4.38Å; L81-K143 WeakPolarHBondContact O-CE 3.47Å; L81-K143 PolarHBondContact O-NZ 2.75Å; L81-L144 HydrophobicContact CD1-CD1 4.09Å; L81-L144 HydrophobicContact CD2-CD1 4.32Å
82G96.6Very high91.8Very high10 Ų1068.7 Ų68.710%0.10334%0.337CS..EExtended strand (participates in β ladder)trans160.1-175.9172.700000113.4L80 V96L80-G82 VanDerWaalsContact C-N 3.34Å; G82-V96 PolarHBondContact N-O 3.3Å; G82-V96 PolarHBondContact O-N 3.43Å
83I96.8Very high91.7Very high80 Ų8070.5 Ų70.541%0.4134%0.344SS..EExtended strand (participates in β ladder)trans-110.6123.8175.1-55.6173.1000106.8R93 T94 Y95I83-R93 HydrophobicContact CG2-CG 3.33Å; I83-T94 WeakPolarHBondContact CA-O 3.5Å; I83-Y95 HydrophobicContact CD1-CD1 3.97Å; I83-Y95 HydrophobicContact CD1-CE1 3.46Å; I83-Y95 VanDerWaalsContact CD1-CE1 3.46Å; I83-Y95 HydrophobicContact CG1-CD1 3.74Å; I83-Y95 HydrophobicContact CG1-CE1 3.78Å; I83-Y95 HydrophobicContact CG1-CG 4.34Å
84F95.5Very high91.7Very high19 Ų1970.9 Ų70.98%0.08335%0.347CS..EExtended strand (participates in β ladder)trans-115.5133.7-176.7-65.9-100.9000110.2T94 V96 E139 Y140 K143F84-T94 PolarHBondContact N-O 2.99Å; F84-T94 PolarHBondContact O-N 2.82Å; F84-V96 HydrophobicContact CD2-CB 3.99Å; F84-V96 HydrophobicContact CD2-CG2 3.5Å; F84-V96 HydrophobicContact CE2-CB 3.88Å; F84-V96 HydrophobicContact CE2-CG2 3.86Å; F84-V96 HydrophobicContact CG-CG2 4.45Å; F84-E139 HydrophobicContact CE1-CB 4.37Å; F84-Y140 HydrophobicContact CB-CD1 4.17Å; F84-Y140 HydrophobicContact CB-CE1 3.44Å; F84-Y140 VanDerWaalsContact CB-CE1 3.44Å; F84-Y140 AromaticContact CD1-CD1 3.48Å; F84-Y140 HydrophobicContact CD1-CD1 3.48Å; F84-Y140 VanDerWaalsContact CD1-CD1 3.48Å; F84-Y140 AromaticContact CD1-CE1 3.61Å; F84-Y140 HydrophobicContact CD1-CE1 3.61Å; F84-Y140 AromaticContact CD2-CD1 3.65Å; F84-Y140 HydrophobicContact CD2-CD1 3.65Å; F84-Y140 AromaticContact CD2-CE1 3.7Å; F84-Y140 HydrophobicContact CD2-CE1 3.7Å; F84-Y140 AromaticContact CE1-CD1 3.58Å; F84-Y140 HydrophobicContact CE1-CD1 3.58Å; F84-Y140 HydrophobicContact CE1-CE1 4.2Å; F84-Y140 AromaticContact CE2-CD1 3.75Å; F84-Y140 HydrophobicContact CE2-CD1 3.75Å; F84-Y140 HydrophobicContact CE2-CE1 4.28Å; F84-Y140 HydrophobicContact CE2-CG 4.41Å; F84-Y140 AromaticContact CG-CD1 3.5Å; F84-Y140 HydrophobicContact CG-CD1 3.5Å; F84-Y140 AromaticContact CG-CE1 3.31Å; F84-Y140 HydrophobicContact CG-CE1 3.31Å; F84-Y140 AromaticContact CZ-CD1 3.69Å; F84-Y140 HydrophobicContact CZ-CD1 3.69Å; F84-Y140 HydrophobicContact CZ-CE1 4.49Å; F84-Y140 HydrophobicContact CZ-CG 4.4Å; F84-K143 HydrophobicContact CE1-CB 4.34Å; F84-K143 HydrophobicContact CE1-CD 3.96Å; F84-K143 HydrophobicContact CE2-CD 4.26Å; F84-K143 HydrophobicContact CZ-CB 4.02Å; F84-K143 HydrophobicContact CZ-CD 3.42Å; F84-K143 VanDerWaalsContact CZ-CD 3.42Å; F84-K143 HydrophobicContact CZ-CG 4.34Å
85E93.5Very high91.7Very high84 Ų8470.4 Ų70.439%0.39334%0.343SS..EExtended strand (participates in β ladder)trans-110.3134.2-175.2-61.4-173.1166.600111.2H92 R93E85-H92 WeakPolarHBondContact CA-O 3.22Å; E85-R93 HydrophobicContact CG-CG 4.34Å; E85-R93 IonicContact OE1-CZ 3.57Å; E85-R93 IonicContact OE1-NE 3.37Å; E85-R93 PolarHBondContact OE1-NE 3.37Å; E85-R93 IonicContact OE1-NH2 3.87Å; E85-R93 PolarHBondContact OE1-NH2 2.93Å
86Q86.3Confident91.7Very high59 Ų5969.3 Ų69.328%0.27633%0.332SS..EExtended strand (participates in β ladder)trans-11694171.8-169.1173.735.200109.2K91 H92 V136Q86-K91 WeakPolarHBondContact O-CA 3.2Å; Q86-K91 PolarHBondContact O-N 3.29Å; Q86-H92 HydrophobicContact CB-CB 4.3Å; Q86-H92 PolarHBondContact N-O 2.81Å; Q86-H92 PolarHBondContact O-N 2.9Å; Q86-V136 HydrophobicContact CG-CG2 4.16Å
87N75.1Confident91.7Very high91 Ų9165.3 Ų65.349%0.48731%0.314SS..THydrogen-bonded Turntrans-83.9-33.8-168.4-66.4-10.2000113.6F17F17-N87 WeakPolarHBondContact CE1-OD1 3.02Å; F17-N87 VanDerWaalsContact CZ-OD1 3.23Å; F17-N87 WeakPolarHBondContact CZ-OD1 3.35Å
88Q71.5Confident91.7Very high185 Ų18563 Ų6386%0.86430%0.301SS*.THydrogen-bonded Turntrans-70.4-41.9-163.9-69.4-177.8-7.300113.8
89D70.6Confident91.8Very high135 Ų13561.2 Ų61.272%0.72228%0.284SS*.THydrogen-bonded Turntrans-119.7-29.3-168.8-64-34.6000115.2
90R77.6Confident91.8Very high136 Ų13656.2 Ų56.251%0.51327%0.266SS..THydrogen-bonded Turntrans-132.5-9.8-163.6-60.5-171.3179.61690.1115.4H92R90-H92 VanDerWaalsContact CD-CE1 3.42Å; R90-H92 WeakPolarHBondContact CD-CE1 3.43Å; R90-H92 PolarHBondContact O-CD2 3.01Å; R90-H92 VanDerWaalsContact O-CD2 3.25Å
91K91Very high91.9Very high103 Ų10353.4 Ų53.445%0.44825%0.252SS..  trans43.666.9-171.2-75.5-169.7151.5-159.20111.3E15 F17 K18 Q86E15-K91 PolarHBondContact O-NZ 2.86Å; F17-K91 CarbonylContact C-O 3.47Å; F17-K91 VanDerWaalsContact CA-O 3.29Å; F17-K91 WeakPolarHBondContact CA-O 3.36Å; F17-K91 HydrophobicContact CD1-CB 3.95Å; F17-K91 HydrophobicContact CE1-CB 4.21Å; F17-K91 HydrophobicContact CE1-CG 4.36Å; F17-K91 HydrophobicContact CG-CB 4.35Å; K18-K91 PolarHBondContact N-O 3.17Å; Q86-K91 WeakPolarHBondContact O-CA 3.2Å; Q86-K91 PolarHBondContact O-N 3.29Å
92H94Very high91.9Very high20 Ų2057.3 Ų57.39%0.09328%0.277CS..EExtended strand (participates in β ladder)trans-106139.7174.6-65.6165.1000110.7E85 Q86 R90E85-H92 WeakPolarHBondContact CA-O 3.22Å; Q86-H92 HydrophobicContact CB-CB 4.3Å; Q86-H92 PolarHBondContact N-O 2.81Å; Q86-H92 PolarHBondContact O-N 2.9Å; R90-H92 VanDerWaalsContact CD-CE1 3.42Å; R90-H92 WeakPolarHBondContact CD-CE1 3.43Å; R90-H92 PolarHBondContact O-CD2 3.01Å; R90-H92 VanDerWaalsContact O-CD2 3.25Å
93R96.3Very high92Very high38 Ų3860.7 Ų60.714%0.14329%0.291CS..EExtended strand (participates in β ladder)trans-123.4109.1169.9-174.8173.5-78.7162.3-6.6107.9D13 E15 F17 K18 R20 I83 E85D13-R93 IonicContact OD2-CZ 2.8Å; D13-R93 IonicContact OD2-NE 2.84Å; D13-R93 IonicContact OD2-NH1 2.7Å; D13-R93 PolarHBondContact OD2-NH1 3.09Å; E15-R93 IonicContact OE2-CZ 3.86Å; E15-R93 VanDerWaalsContact OE2-CZ 3.3Å; E15-R93 IonicContact OE2-NH1 2.81Å; E15-R93 PolarHBondContact OE2-NH1 2.81Å; E15-R93 IonicContact OE2-NH2 3.67Å; E15-R93 PolarHBondContact OE2-NH2 3.03Å; F17-R93 HydrophobicContact CB-CB 3.85Å; F17-R93 HydrophobicContact CD1-CB 4.23Å; F17-R93 HydrophobicContact CG-CB 4.25Å; K18-R93 PolarHBondContact O-N 3.5Å; R20-R93 PolarHBondContact N-O 2.65Å; I83-R93 HydrophobicContact CG2-CG 3.33Å; E85-R93 HydrophobicContact CG-CG 4.34Å; E85-R93 IonicContact OE1-CZ 3.57Å; E85-R93 IonicContact OE1-NE 3.37Å; E85-R93 PolarHBondContact OE1-NE 3.37Å; E85-R93 IonicContact OE1-NH2 3.87Å; E85-R93 PolarHBondContact OE1-NH2 2.93Å
94T97.9Very high92.1Very high10 Ų1061 Ų616%0.06129%0.292CS..EExtended strand (participates in β ladder)trans-109.1120.5-171.1-52.50000110.9R20 A22 I83 F84 V96R20-T94 HydrophobicContact CB-CG2 4.07Å; R20-T94 CarbonylContact O-C 3.49Å; R20-T94 WeakPolarHBondContact O-CA 3.5Å; A22-T94 HydrophobicContact CB-CG2 3.87Å; I83-T94 WeakPolarHBondContact CA-O 3.5Å; F84-T94 PolarHBondContact N-O 2.99Å; F84-T94 PolarHBondContact O-N 2.82Å; T94-V96 HydrophobicContact CG2-CG2 3.92Å
95Y98.3Very high92.2Very high56 Ų5661.4 Ų61.422%0.2230%0.295CS..EExtended strand (participates in β ladder)trans-79.5117.7167.6-65.9-103.7000108.8R20 A21 A22 M53 P59 L80 I83R20-Y95 WeakPolarHBondContact O-CD2 3.35Å; R20-Y95 PolarHBondContact O-N 2.82Å; A21-Y95 CarbonylContact C-O 3.48Å; A21-Y95 VanDerWaalsContact CA-O 3.29Å; A21-Y95 WeakPolarHBondContact CA-O 3.4Å; A22-Y95 PolarHBondContact N-O 2.73Å; M53-Y95 HydrophobicContact SD-CD2 4.04Å; M53-Y95 HydrophobicContact SD-CE2 4.19Å; P59-Y95 HydrophobicContact CB-CD1 3.71Å; P59-Y95 HydrophobicContact CB-CD2 4.05Å; P59-Y95 HydrophobicContact CB-CE1 4.27Å; P59-Y95 HydrophobicContact CB-CG 3.6Å; P59-Y95 HydrophobicContact CG-CD1 3.87Å; P59-Y95 HydrophobicContact CG-CD2 4.23Å; P59-Y95 HydrophobicContact CG-CE1 3.89Å; P59-Y95 HydrophobicContact CG-CE2 4.27Å; P59-Y95 HydrophobicContact CG-CG 4.05Å; L80-Y95 HydrophobicContact CD1-CD1 4.22Å; I83-Y95 HydrophobicContact CD1-CD1 3.97Å; I83-Y95 HydrophobicContact CD1-CE1 3.46Å; I83-Y95 VanDerWaalsContact CD1-CE1 3.46Å; I83-Y95 HydrophobicContact CG1-CD1 3.74Å; I83-Y95 HydrophobicContact CG1-CE1 3.78Å; I83-Y95 HydrophobicContact CG1-CG 4.34Å
96V98.6Very high92.3Very high0 Ų065.6 Ų65.60%031%0.314CS..EExtended strand (participates in β ladder)trans-110118.1-177-177.90000109.3A22 L24 L80 L81 G82 F84 T94 Y140A22-V96 HydrophobicContact CB-CG2 4.48Å; A22-V96 WeakPolarHBondContact O-CA 3.49Å; L24-V96 HydrophobicContact CG-CG1 4.09Å; L80-V96 WeakPolarHBondContact CD1-O 3.34Å; L81-V96 WeakPolarHBondContact CB-O 3.35Å; L81-V96 HydrophobicContact CD2-CG1 4.32Å; L81-V96 PolarHBondContact N-O 2.75Å; G82-V96 PolarHBondContact N-O 3.3Å; G82-V96 PolarHBondContact O-N 3.43Å; F84-V96 HydrophobicContact CD2-CB 3.99Å; F84-V96 HydrophobicContact CD2-CG2 3.5Å; F84-V96 HydrophobicContact CE2-CB 3.88Å; F84-V96 HydrophobicContact CE2-CG2 3.86Å; F84-V96 HydrophobicContact CG-CG2 4.45Å; T94-V96 HydrophobicContact CG2-CG2 3.92Å; V96-Y140 HydrophobicContact CG1-CD2 4.1Å; V96-Y140 HydrophobicContact CG1-CG 4.21Å; V96-Y140 HydrophobicContact CG2-CD1 4.05Å; V96-Y140 HydrophobicContact CG2-CD2 3.87Å; V96-Y140 HydrophobicContact CG2-CE1 3.94Å; V96-Y140 HydrophobicContact CG2-CE2 3.74Å; V96-Y140 HydrophobicContact CG2-CG 4.04Å
97Y98.6Very high92.7Very high36 Ų3668.5 Ų68.514%0.14133%0.332CS..EExtended strand (participates in β ladder)trans-103160.8175.9-72.7-97.2000111.6A22 C23 L24 P59 A63 L77 R79 L80A22-Y97 PolarHBondContact O-N 2.98Å; C23-Y97 CarbonylContact C-O 3.57Å; C23-Y97 VanDerWaalsContact CA-O 3.27Å; C23-Y97 WeakPolarHBondContact CA-O 3.31Å; L24-Y97 PolarHBondContact N-O 2.97Å; P59-Y97 HydrophobicContact CB-CE2 4.09Å; A63-Y97 HydrophobicContact CB-CD2 3.85Å; A63-Y97 HydrophobicContact CB-CG 4.49Å; L77-Y97 HydrophobicContact CD1-CD1 4.1Å; L77-Y97 HydrophobicContact CD1-CG 3.97Å; L77-Y97 HydrophobicContact CD2-CD1 4.3Å; L77-Y97 HydrophobicContact CG-CD1 4.22Å; R79-Y97 WeakPolarHBondContact O-CA 3.19Å; L80-Y97 HydrophobicContact CB-CD1 4.1Å; L80-Y97 HydrophobicContact CB-CE1 3.73Å; L80-Y97 HydrophobicContact CD1-CD1 4.47Å; L80-Y97 HydrophobicContact CD1-CD2 4.03Å; L80-Y97 HydrophobicContact CD1-CE1 4.17Å; L80-Y97 HydrophobicContact CD1-CE2 3.69Å; L80-Y97 HydrophobicContact CD1-CG 4.41Å
98V98.4Very high93.8Very high3 Ų365.4 Ų65.42%0.01831%0.314CS..EExtended strand (participates in β ladder)trans-90.8139.3163172.90000108.4F26 E31 G78 R79 L144F26-V98 HydrophobicContact CD2-CG1 3.76Å; F26-V98 HydrophobicContact CE2-CG1 3.89Å; F26-V98 HydrophobicContact CE2-CG2 4.24Å; E31-V98 WeakPolarHBondContact OE1-CG1 3.44Å; G78-V98 WeakPolarHBondContact CA-O 3.35Å; G78-V98 PolarHBondContact N-O 3.39Å; R79-V98 HydrophobicContact CG-CB 4.36Å; R79-V98 HydrophobicContact CG-CG2 4.08Å; R79-V98 PolarHBondContact O-N 2.79Å; V98-L144 HydrophobicContact CG2-CD1 4.15Å
99L98.7Very high94.9Very high1 Ų159.9 Ų59.91%0.00529%0.288CS..EExtended strand (participates in β ladder)trans-136.3125.1173.4179.8144.2000110.1C23 L24 C25 F26 V67 K76 L77 V101C23-L99 HydrophobicContact CB-CB 3.99Å; L24-L99 PolarHBondContact O-N 3.18Å; C25-L99 CarbonylContact C-O 3.56Å; C25-L99 WeakPolarHBondContact CA-O 3.28Å; C25-L99 HydrophobicContact CB-CD2 4.4Å; F26-L99 PolarHBondContact N-O 3.48Å; V67-L99 HydrophobicContact CG2-CD1 4.08Å; K76-L99 WeakPolarHBondContact O-CA 3.28Å; L77-L99 HydrophobicContact CD1-CD1 4.43Å; L99-V101 HydrophobicContact CD2-CG2 3.77Å
100T98.6Very high96.1Very high16 Ų1653.5 Ų53.510%0.09825%0.253CS..EExtended strand (participates in β ladder)trans-87.7114.6171.9-530000108.8E29 G75 K76 T102E29-T100 VanDerWaalsContact CD-OG1 3.27Å; E29-T100 HydrophobicContact CG-CG2 4.3Å; E29-T100 WeakPolarHBondContact OE1-CB 3.36Å; E29-T100 WeakPolarHBondContact OE1-CG2 3.34Å; E29-T100 PolarHBondContact OE1-OG1 3.05Å; G75-T100 CarbonylContact C-O 3.49Å; G75-T100 WeakPolarHBondContact CA-O 3Å; K76-T100 PolarHBondContact N-O 3.08Å; K76-T100 PolarHBondContact O-N 3.25Å; T100-T102 PolarHBondContact O-N 3.49Å
101V98.7Very high97Very high17 Ų1748.6 Ų48.610%0.10324%0.24CC..EExtended strand (participates in β ladder)trans-69.1126.5-176.9176.60000110.2C25 F26 V73 L99 I104 W120C25-V101 HydrophobicContact CB-CG2 3.79Å; F26-V101 PolarHBondContact O-N 2.88Å; V73-V101 HydrophobicContact CB-CG1 4Å; V73-V101 HydrophobicContact CB-CG2 4.18Å; V73-V101 HydrophobicContact CG1-CG1 3.97Å; V73-V101 HydrophobicContact CG1-CG2 4.34Å; V73-V101 HydrophobicContact CG2-CG2 4.22Å; L99-V101 HydrophobicContact CD2-CG2 3.77Å; V101-I104 HydrophobicContact CG1-CD1 4.5Å; V101-I104 HydrophobicContact CG1-CG1 3.82Å; V101-W120 HydrophobicContact CB-CH2 4.04Å; V101-W120 HydrophobicContact CB-CZ2 4.49Å; V101-W120 HydrophobicContact CG1-CH2 4.49Å; V101-W120 HydrophobicContact CG1-CZ2 4.47Å; V101-W120 HydrophobicContact CG2-CH2 3.8Å; V101-W120 HydrophobicContact CG2-CZ2 4.5Å
102T98.4Very high97.2Very high105 Ų10548.4 Ų48.464%0.64425%0.248SC*.EExtended strand (participates in β ladder)trans-114.1-20.2177.560.50000112.7K74 G75 T100K74-T102 PolarHBondContact O-N 3.11Å; K74-T102 PolarHBondContact O-OG1 3.06Å; G75-T102 WeakPolarHBondContact CA-OG1 3.15Å; T100-T102 PolarHBondContact O-N 3.49Å
103E98.4Very high97.2Very high81 Ų8152 Ų5238%0.37927%0.268SS..EExtended strand (participates in β ladder)trans-143.5136.8-179.1-170.1-172.5148.400109.7V73 K74 L105V73-E103 WeakPolarHBondContact CA-O 3.01Å; K74-E103 HydrophobicContact CB-CB 4.13Å; K74-E103 WeakPolarHBondContact CD-OE2 3.44Å; K74-E103 PolarHBondContact N-O 3.27Å; K74-E103 IonicContact NZ-OE1 2.81Å; K74-E103 PolarHBondContact NZ-OE1 2.95Å; K74-E103 IonicContact NZ-OE2 2.87Å; K74-E103 PolarHBondContact NZ-OE2 3.49Å; K74-E103 PolarHBondContact O-N 2.97Å; K74-E103 VanDerWaalsContact O-N 3.13Å; E103-L105 WeakPolarHBondContact OE1-CD2 3.34Å
104I98.4Very high97.1Very high85 Ų8552 Ų5244%0.43627%0.27SS..EExtended strand (participates in β ladder)trans-119.2115.5176.1-60.6-179.8000107.2V73 V101 W120V73-I104 HydrophobicContact CG1-CG1 4.3Å; V101-I104 HydrophobicContact CG1-CD1 4.5Å; V101-I104 HydrophobicContact CG1-CG1 3.82Å; I104-W120 HydrophobicContact CD1-CZ2 4.07Å
105L98.1Very high97Very high28 Ų2853.9 Ų53.915%0.14729%0.292CS..  trans-77.8136.2177-56.8177.5000110.3Y68 G72 E103 R118Y68-L105 HydrophobicContact CD2-CD1 3.9Å; Y68-L105 HydrophobicContact CE2-CD1 3.3Å; G72-L105 WeakPolarHBondContact O-CB 3.29Å; G72-L105 WeakPolarHBondContact O-CG 3.47Å; G72-L105 PolarHBondContact O-N 3.07Å; E103-L105 WeakPolarHBondContact OE1-CD2 3.34Å; L105-R118 VanDerWaalsContact O-CZ 3.27Å; L105-R118 PolarHBondContact O-NH1 3.4Å; L105-R118 PolarHBondContact O-NH2 3.2Å
106E95.9Very high97Very high172 Ų17251.5 Ų51.580%0.80428%0.282SS*.SBendtrans-65.6-53.2176.2-65.9-174.3165.900111.3
107D95Very high96.9Very high121 Ų12157.9 Ų57.965%0.64731%0.31SS*.SBendtrans-105.7136.9172.6-66-51.2000110.5V112D107-V112 HydrophobicContact CB-CG2 4.19Å
108W97Very high96.9Very high26 Ų2659 Ų5910%0.09831%0.314CS..  trans-145162.1175.773.6100.9000110.8E69 E70 G72 D110 S111 V112 R116 R118E69-W108 VanDerWaalsContact O-CD1 3.23Å; E70-W108 PolarHBondContact O-NE1 2.92Å; G72-W108 VanDerWaalsContact CA-CG 3.43Å; W108-D110 PolarHBondContact O-N 3.25Å; W108-S111 VanDerWaalsContact CE2-CB 3.42Å; W108-S111 VanDerWaalsContact CE3-CB 3.47Å; W108-S111 WeakPolarHBondContact O-CB 2.93Å; W108-S111 PolarHBondContact O-N 2.89Å; W108-V112 PolarHBondContact O-N 2.94Å; W108-R116 WeakPolarHBondContact CZ2-O 3.39Å; W108-R118 HydrophobicContact CH2-CG 4Å; W108-R118 HydrophobicContact CZ2-CB 4.41Å; W108-R118 HydrophobicContact CZ2-CG 4.23Å
109E94.6Very high96.9Very high68 Ų6863.5 Ų63.532%0.31834%0.335SS..Hα-helixtrans-50.4-55-167.2-171.8-174.1126.600113.3K5 S111 V112 N113K5-E109 WeakPolarHBondContact CE-OE1 3.41Å; K5-E109 IonicContact NZ-OE1 2.73Å; K5-E109 PolarHBondContact NZ-OE1 3.29Å; K5-E109 IonicContact NZ-OE2 3.57Å; E109-S111 PolarHBondContact O-N 2.85Å; E109-V112 PolarHBondContact O-N 3Å; E109-N113 VanDerWaalsContact CG-ND2 3.26Å; E109-N113 WeakPolarHBondContact CG-ND2 3.26Å; E109-N113 WeakPolarHBondContact O-CB 3.34Å; E109-N113 PolarHBondContact O-N 2.56Å; E109-N113 PolarHBondContact O-ND2 2.67Å
110D96.1Very high96.9Very high1 Ų166 Ų661%0.00534%0.344CS..Hα-helixtrans-73-25.2-177.9-84.520000113.3K3 E69 W108 I114 G115 R116K3-D110 WeakPolarHBondContact CE-OD1 3.34Å; K3-D110 IonicContact NZ-OD1 3.35Å; K3-D110 PolarHBondContact NZ-OD1 3.44Å; K3-D110 IonicContact NZ-OD2 2.85Å; K3-D110 PolarHBondContact NZ-OD2 2.92Å; E69-D110 VanDerWaalsContact O-CB 3.28Å; E69-D110 WeakPolarHBondContact O-CB 3.35Å; E69-D110 PolarHBondContact O-N 3Å; W108-D110 PolarHBondContact O-N 3.25Å; D110-I114 HydrophobicContact CB-CD1 4.24Å; D110-I114 HydrophobicContact CB-CG1 4.07Å; D110-I114 WeakPolarHBondContact O-CG1 3.28Å; D110-I114 PolarHBondContact O-N 3.43Å; D110-I114 VanDerWaalsContact O-N 3.08Å; D110-G115 PolarHBondContact O-N 2.92Å; D110-R116 HydrophobicContact CB-CB 3.8Å; D110-R116 HydrophobicContact CB-CG 4.41Å; D110-R116 WeakPolarHBondContact O-CB 3.33Å; D110-R116 PolarHBondContact O-N 3.38Å; D110-R116 VanDerWaalsContact O-N 3.07Å; D110-R116 IonicContact OD2-CZ 2.66Å; D110-R116 IonicContact OD2-NE 3.24Å; D110-R116 PolarHBondContact OD2-NE 3.32Å; D110-R116 IonicContact OD2-NH2 3.64Å; D110-R116 PolarHBondContact OD2-NH2 3.04Å
111S95.6Very high96.9Very high34 Ų3466.4 Ų66.424%0.23835%0.345CS..Hα-helixtrans-64.1-51.5171178.30000110.3W108 E109 G115W108-S111 VanDerWaalsContact CE2-CB 3.42Å; W108-S111 VanDerWaalsContact CE3-CB 3.47Å; W108-S111 WeakPolarHBondContact O-CB 2.93Å; W108-S111 PolarHBondContact O-N 2.89Å; E109-S111 PolarHBondContact O-N 2.85Å; S111-G115 WeakPolarHBondContact O-CA 3.49Å; S111-G115 PolarHBondContact O-N 2.91Å
112V95Very high96.9Very high99 Ų9971.9 Ų71.960%0.637%0.367SS*.Hα-helixtrans-66.7-43.6-177.8176.60000111.4D107 W108 E109D107-V112 HydrophobicContact CB-CG2 4.19Å; W108-V112 PolarHBondContact O-N 2.94Å; E109-V112 PolarHBondContact O-N 3Å
113N95.1Very high96.9Very high96 Ų9667.5 Ų67.551%0.51334%0.34SS..Hα-helixtrans-82.3-34.8-171.4-69.7-24.2000113.9E109E109-N113 VanDerWaalsContact CG-ND2 3.26Å; E109-N113 WeakPolarHBondContact CG-ND2 3.26Å; E109-N113 WeakPolarHBondContact O-CB 3.34Å; E109-N113 PolarHBondContact O-N 2.56Å; E109-N113 PolarHBondContact O-ND2 2.67Å
114I94.8Very high96.8Very high36 Ų3668.4 Ų68.419%0.18534%0.344CS..Hα-helixtrans-133.24.1-172.765.7166.9000114.2K3 D110 R116K3-I114 HydrophobicContact CB-CD1 4.16Å; D110-I114 HydrophobicContact CB-CD1 4.24Å; D110-I114 HydrophobicContact CB-CG1 4.07Å; D110-I114 WeakPolarHBondContact O-CG1 3.28Å; D110-I114 PolarHBondContact O-N 3.43Å; D110-I114 VanDerWaalsContact O-N 3.08Å; I114-R116 VanDerWaalsContact C-N 3.32Å; I114-R116 HydrophobicContact CD1-CB 4.32Å; I114-R116 HydrophobicContact CG1-CB 4.1Å
115G95.4Very high96.7Very high51 Ų5167.4 Ų67.453%0.52634%0.34SS..  trans6929.5-179.100000113.1D110 S111 K117D110-G115 PolarHBondContact O-N 2.92Å; S111-G115 WeakPolarHBondContact O-CA 3.49Å; S111-G115 PolarHBondContact O-N 2.91Å; G115-K117 PolarHBondContact O-N 3.2Å
116R97.3Very high96.7Very high6 Ų666 Ų662%0.02333%0.333CS..  trans-65.1131.7179.9-173.1175.4-67.2-113.732.2110.2V37 S38 E70 W108 D110 I114V37-R116 HydrophobicContact CB-CG 4.12Å; S38-R116 PolarHBondContact O-NH1 3.12Å; E70-R116 WeakPolarHBondContact O-CD 3.43Å; E70-R116 IonicContact OE1-CZ 3.56Å; E70-R116 IonicContact OE1-NH2 3.41Å; E70-R116 PolarHBondContact OE1-NH2 3.48Å; E70-R116 IonicContact OE2-NH1 3.75Å; E70-R116 IonicContact OE2-NH2 3.52Å; W108-R116 WeakPolarHBondContact CZ2-O 3.39Å; D110-R116 HydrophobicContact CB-CB 3.8Å; D110-R116 HydrophobicContact CB-CG 4.41Å; D110-R116 WeakPolarHBondContact O-CB 3.33Å; D110-R116 PolarHBondContact O-N 3.38Å; D110-R116 VanDerWaalsContact O-N 3.07Å; D110-R116 IonicContact OD2-CZ 2.66Å; D110-R116 IonicContact OD2-NE 3.24Å; D110-R116 PolarHBondContact OD2-NE 3.32Å; D110-R116 IonicContact OD2-NH2 3.64Å; D110-R116 PolarHBondContact OD2-NH2 3.04Å; I114-R116 VanDerWaalsContact C-N 3.32Å; I114-R116 HydrophobicContact CD1-CB 4.32Å; I114-R116 HydrophobicContact CG1-CB 4.1Å
117K97.8Very high96.8Very high134 Ų13458.4 Ų58.458%0.58330%0.297SS*.  trans-96.8159.7175-57.5177.8-177.31780110.3V37 S38 W46 G115V37-K117 CarbonylContact C-O 3.46Å; V37-K117 WeakPolarHBondContact CA-O 3.27Å; V37-K117 WeakPolarHBondContact CB-O 3.48Å; S38-K117 PolarHBondContact N-O 3.28Å; S38-K117 PolarHBondContact OG-N 3.21Å; W46-K117 HydrophobicContact CH2-CB 4.24Å; W46-K117 HydrophobicContact CZ3-CB 4.47Å; G115-K117 PolarHBondContact O-N 3.2Å
118R98.1Very high96.9Very high58 Ų5858.2 Ų58.222%0.21929%0.291CS..EExtended strand (participates in β ladder)trans-137.1147.1171.269.7-172176.5-161.6-12.8109.9L35 L36 V37 A71 G72 L105 W108L35-R118 HydrophobicContact CD1-CB 4.09Å; L35-R118 HydrophobicContact CD1-CG 4.22Å; L35-R118 HydrophobicContact CD2-CB 4.5Å; L35-R118 HydrophobicContact CG-CB 4.32Å; L36-R118 CarbonylContact O-C 3.59Å; L36-R118 WeakPolarHBondContact O-CA 3.34Å; V37-R118 HydrophobicContact CG1-CB 4.06Å; A71-R118 WeakPolarHBondContact O-CD 3.28Å; A71-R118 PolarHBondContact O-NH1 3.48Å; G72-R118 PolarHBondContact O-NH1 3.23Å; L105-R118 VanDerWaalsContact O-CZ 3.27Å; L105-R118 PolarHBondContact O-NH1 3.4Å; L105-R118 PolarHBondContact O-NH2 3.2Å; W108-R118 HydrophobicContact CH2-CG 4Å; W108-R118 HydrophobicContact CZ2-CB 4.41Å; W108-R118 HydrophobicContact CZ2-CG 4.23Å
119E98.3Very high96.9Very high99 Ų9959.1 Ų59.146%0.46330%0.299SS..EExtended strand (participates in β ladder)trans-151.4146.1179.5-176.7170.4168.900110.5L36 W46 F121L36-E119 PolarHBondContact N-O 2.95Å; L36-E119 PolarHBondContact O-N 3.5Å; W46-E119 HydrophobicContact CH2-CB 3.47Å; W46-E119 VanDerWaalsContact CH2-CB 3.47Å; W46-E119 HydrophobicContact CZ2-CB 3.99Å; W46-E119 VanDerWaalsContact CZ2-OE2 3.22Å; W46-E119 WeakPolarHBondContact CZ2-OE2 3.33Å; W46-E119 HydrophobicContact CZ3-CB 3.86Å; E119-F121 HydrophobicContact CB-CD2 4.46Å; E119-F121 HydrophobicContact CB-CE2 3.69Å; E119-F121 HydrophobicContact CB-CZ 4.2Å; E119-F121 HydrophobicContact CG-CD2 4.5Å; E119-F121 HydrophobicContact CG-CE2 3.89Å; E119-F121 HydrophobicContact CG-CZ 4.1Å; E119-F121 WeakPolarHBondContact O-CD2 3.3Å
120W98.7Very high97Very high53 Ų5355.9 Ų55.920%0.20128%0.284CS..EExtended strand (participates in β ladder)trans-85.5131.6176.3-70.3105.2000109.9C25 R27 E33 L35 V101 I104C25-W120 WeakPolarHBondContact O-CZ3 3.09Å; R27-W120 HydrophobicContact CB-CD2 4.5Å; R27-W120 HydrophobicContact CB-CE3 4.02Å; R27-W120 HydrophobicContact CB-CH2 3.81Å; R27-W120 HydrophobicContact CB-CZ2 4.29Å; R27-W120 HydrophobicContact CB-CZ3 3.66Å; R27-W120 HydrophobicContact CG-CH2 4.45Å; R27-W120 HydrophobicContact CG-CZ2 4.49Å; R27-W120 VanDerWaalsContact NH2-CB 3.29Å; E33-W120 HydrophobicContact CB-CE3 4.35Å; L35-W120 HydrophobicContact CB-CD2 4.27Å; L35-W120 HydrophobicContact CB-CE3 3.83Å; L35-W120 HydrophobicContact CB-CH2 3.95Å; L35-W120 HydrophobicContact CB-CZ2 4.38Å; L35-W120 HydrophobicContact CB-CZ3 3.65Å; L35-W120 HydrophobicContact CD1-CD2 3.77Å; L35-W120 HydrophobicContact CD1-CE3 4.21Å; L35-W120 HydrophobicContact CD1-CG 4.06Å; L35-W120 HydrophobicContact CD1-CZ2 4.16Å; V101-W120 HydrophobicContact CB-CH2 4.04Å; V101-W120 HydrophobicContact CB-CZ2 4.49Å; V101-W120 HydrophobicContact CG1-CH2 4.49Å; V101-W120 HydrophobicContact CG1-CZ2 4.47Å; V101-W120 HydrophobicContact CG2-CH2 3.8Å; V101-W120 HydrophobicContact CG2-CZ2 4.5Å; I104-W120 HydrophobicContact CD1-CZ2 4.07Å
121F98.5Very high96.9Very high24 Ų2460.3 Ų60.311%0.10531%0.305CS..EExtended strand (participates in β ladder)trans-123.8141.5176.9-69.4-95000109.3E33 V34 L36 W46 E119 D125 A126 V129E33-F121 CarbonylContact C-O 3.44Å; E33-F121 VanDerWaalsContact CA-O 3.24Å; E33-F121 WeakPolarHBondContact CA-O 3.13Å; V34-F121 PolarHBondContact N-O 3.47Å; V34-F121 PolarHBondContact O-N 3.32Å; L36-F121 HydrophobicContact CB-CD2 3.87Å; L36-F121 HydrophobicContact CB-CE2 3.88Å; L36-F121 HydrophobicContact CD1-CD2 3.69Å; L36-F121 HydrophobicContact CD1-CE2 3.99Å; L36-F121 HydrophobicContact CD1-CG 4.11Å; L36-F121 HydrophobicContact CG-CD2 3.71Å; L36-F121 HydrophobicContact CG-CE2 4.16Å; L36-F121 HydrophobicContact CG-CG 4.45Å; W46-F121 AromaticContact CD1-CZ 3.78Å; W46-F121 AromaticContact CD2-CE2 3.87Å; W46-F121 HydrophobicContact CD2-CE2 3.87Å; W46-F121 AromaticContact CD2-CZ 3.78Å; W46-F121 HydrophobicContact CD2-CZ 3.78Å; W46-F121 AromaticContact CE2-CZ 3.63Å; W46-F121 HydrophobicContact CE3-CE2 4.09Å; W46-F121 HydrophobicContact CE3-CZ 4.44Å; W46-F121 HydrophobicContact CG-CE2 4.16Å; W46-F121 AromaticContact CG-CZ 3.89Å; W46-F121 HydrophobicContact CG-CZ 3.89Å; W46-F121 HydrophobicContact CZ2-CE2 4.49Å; W46-F121 HydrophobicContact CZ2-CZ 4.16Å; W46-F121 AromaticContact NE1-CZ 3.61Å; E119-F121 HydrophobicContact CB-CD2 4.46Å; E119-F121 HydrophobicContact CB-CE2 3.69Å; E119-F121 HydrophobicContact CB-CZ 4.2Å; E119-F121 HydrophobicContact CG-CD2 4.5Å; E119-F121 HydrophobicContact CG-CE2 3.89Å; E119-F121 HydrophobicContact CG-CZ 4.1Å; E119-F121 WeakPolarHBondContact O-CD2 3.3Å; F121-D125 HydrophobicContact CD1-CB 4.45Å; F121-A126 HydrophobicContact CB-CB 3.71Å; F121-A126 HydrophobicContact CG-CB 4.45Å; F121-V129 HydrophobicContact CD1-CG2 4.36Å; F121-V129 HydrophobicContact CE1-CG1 4.28Å; F121-V129 HydrophobicContact CE1-CG2 4.22Å
122K98.1Very high96.7Very high133 Ų13363.1 Ų63.158%0.57832%0.323SS*.EExtended strand (participates in β ladder)trans-57.9144.4159-67.3-178.3179.1-1790108.7D32 E124 D125 A126D32-K122 WeakPolarHBondContact O-CA 3.37Å; K122-E124 PolarHBondContact O-N 3.31Å; K122-D125 PolarHBondContact O-N 3.08Å; K122-A126 PolarHBondContact O-N 3.34Å
123V97.7Very high96.5Very high12 Ų1262.9 Ų62.97%0.07332%0.315CS..Hα-helixtrans-51.5-38.5-178.3172.10000112.2F26 E31 D32 A126 I127 L141 K145F26-V123 HydrophobicContact CE1-CG2 4.02Å; E31-V123 WeakPolarHBondContact O-CG2 3.15Å; D32-V123 PolarHBondContact O-N 3.27Å; V123-A126 PolarHBondContact O-N 2.79Å; V123-I127 HydrophobicContact CG1-CD1 4.07Å; V123-I127 WeakPolarHBondContact O-CG1 3.4Å; V123-I127 PolarHBondContact O-N 3.35Å; V123-L141 HydrophobicContact CG1-CB 4.23Å; V123-L141 HydrophobicContact CG1-CD2 4.16Å; V123-L141 HydrophobicContact CG2-CD2 4.43Å; V123-K145 VanDerWaalsContact CG1-CE 3.46Å
124E96.6Very high96.3Very high100 Ų10060.4 Ų60.447%0.46730%0.3SS..Hα-helixtrans-64.9-40.5177.1-59.2-56.6169.500114.4K122 K128 K145K122-E124 PolarHBondContact O-N 3.31Å; E124-K128 WeakPolarHBondContact O-CG 3.32Å; E124-K128 PolarHBondContact O-N 3.19Å; E124-K145 WeakPolarHBondContact OE1-CE 3.44Å; E124-K145 IonicContact OE1-NZ 2.65Å; E124-K145 PolarHBondContact OE1-NZ 3.06Å; E124-K145 IonicContact OE2-NZ 3.29Å; E124-K145 PolarHBondContact OE2-NZ 3.21Å
125D97.6Very high96.3Very high64 Ų6462.2 Ų62.234%0.34231%0.314SS..Hα-helixtrans-76.8-34.3-179.7-61.5-36.1000110.6F121 K122 I127 K128 V129F121-D125 HydrophobicContact CD1-CB 4.45Å; K122-D125 PolarHBondContact O-N 3.08Å; D125-I127 PolarHBondContact O-N 3.27Å; D125-K128 PolarHBondContact O-N 2.9Å; D125-K128 IonicContact OD1-NZ 2.75Å; D125-K128 PolarHBondContact OD1-NZ 3.13Å; D125-V129 PolarHBondContact O-N 3.04Å
126A98.1Very high96.2Very high0 Ų060.6 Ų60.60%029%0.294CS..Hα-helixtrans-57.7-46.3171.500000111.7V34 L36 F121 K122 V123 K128 V129 L130 L141V34-A126 HydrophobicContact CG1-CB 3.44Å; V34-A126 VanDerWaalsContact CG1-CB 3.44Å; L36-A126 HydrophobicContact CD1-CB 4.04Å; F121-A126 HydrophobicContact CB-CB 3.71Å; F121-A126 HydrophobicContact CG-CB 4.45Å; K122-A126 PolarHBondContact O-N 3.34Å; V123-A126 PolarHBondContact O-N 2.79Å; A126-K128 PolarHBondContact O-N 3.04Å; A126-V129 VanDerWaalsContact O-CG2 3.28Å; A126-V129 WeakPolarHBondContact O-CG2 3.41Å; A126-V129 PolarHBondContact O-N 3.17Å; A126-L130 WeakPolarHBondContact O-CB 2.99Å; A126-L130 WeakPolarHBondContact O-CD1 3.44Å; A126-L130 WeakPolarHBondContact O-CG 3.04Å; A126-L130 PolarHBondContact O-N 3.47Å; A126-L141 HydrophobicContact CB-CD1 3.53Å
127I97.6Very high96.1Very high11 Ų1161.6 Ų61.66%0.05630%0.299CS..Hα-helixtrans-58.8-49176.5-73.5166.3000110.5V123 D125 V129 L130 Q131 A138 L141 E142V123-I127 HydrophobicContact CG1-CD1 4.07Å; V123-I127 WeakPolarHBondContact O-CG1 3.4Å; V123-I127 PolarHBondContact O-N 3.35Å; D125-I127 PolarHBondContact O-N 3.27Å; I127-V129 PolarHBondContact O-N 2.87Å; I127-L130 PolarHBondContact O-N 3.23Å; I127-Q131 HydrophobicContact CG2-CG 4.06Å; I127-Q131 WeakPolarHBondContact O-CB 3.27Å; I127-Q131 VanDerWaalsContact O-CG 3.27Å; I127-Q131 WeakPolarHBondContact O-CG 3.34Å; I127-Q131 PolarHBondContact O-N 3.45Å; I127-A138 HydrophobicContact CG2-CB 4.39Å; I127-L141 HydrophobicContact CD1-CB 3.87Å; I127-L141 HydrophobicContact CG1-CB 3.53Å; I127-L141 HydrophobicContact CG1-CD1 3.91Å; I127-L141 HydrophobicContact CG1-CG 4.39Å; I127-E142 HydrophobicContact CD1-CG 4.13Å; I127-E142 HydrophobicContact CG2-CG 4.49Å
128K96.8Very high96.1Very high117 Ų11755.2 Ų55.251%0.50927%0.271SS..Hα-helixtrans-57.7-48-179.3-66.9168.6-160.7159.30112.1E124 D125 A126 L130E124-K128 WeakPolarHBondContact O-CG 3.32Å; E124-K128 PolarHBondContact O-N 3.19Å; D125-K128 PolarHBondContact O-N 2.9Å; D125-K128 IonicContact OD1-NZ 2.75Å; D125-K128 PolarHBondContact OD1-NZ 3.13Å; A126-K128 PolarHBondContact O-N 3.04Å; K128-L130 VanDerWaalsContact C-N 3.33Å; K128-L130 PolarHBondContact O-N 3.03Å
129V96.9Very high96Very high46 Ų4656.6 Ų56.628%0.27928%0.28SS..Hα-helixtrans-70.1-30.7-178.5-59.10000112.5L36 W46 F121 D125 A126 I127L36-V129 HydrophobicContact CD1-CG2 3.8Å; W46-V129 HydrophobicContact CB-CG2 4.13Å; W46-V129 HydrophobicContact CG-CG2 4.49Å; F121-V129 HydrophobicContact CD1-CG2 4.36Å; F121-V129 HydrophobicContact CE1-CG1 4.28Å; F121-V129 HydrophobicContact CE1-CG2 4.22Å; D125-V129 PolarHBondContact O-N 3.04Å; A126-V129 VanDerWaalsContact O-CG2 3.28Å; A126-V129 WeakPolarHBondContact O-CG2 3.41Å; A126-V129 PolarHBondContact O-N 3.17Å; I127-V129 PolarHBondContact O-N 2.87Å
130L97.1Very high95.9Very high0 Ų052.1 Ų52.10%026%0.259CS..Hα-helixtrans-76.1-39.4177.5-70.3169.2000112.2L36 W46 V48 A126 I127 K128 C132 H133 K134 H137 A138 L141L36-L130 HydrophobicContact CD1-CD1 4.24Å; L36-L130 HydrophobicContact CD1-CD2 4.31Å; L36-L130 HydrophobicContact CD1-CG 4.11Å; L36-L130 HydrophobicContact CD2-CD1 4.15Å; W46-L130 WeakPolarHBondContact O-CD2 3.34Å; V48-L130 HydrophobicContact CG2-CD1 4.07Å; A126-L130 WeakPolarHBondContact O-CB 2.99Å; A126-L130 WeakPolarHBondContact O-CD1 3.44Å; A126-L130 WeakPolarHBondContact O-CG 3.04Å; A126-L130 PolarHBondContact O-N 3.47Å; I127-L130 PolarHBondContact O-N 3.23Å; K128-L130 VanDerWaalsContact C-N 3.33Å; K128-L130 PolarHBondContact O-N 3.03Å; L130-C132 PolarHBondContact O-N 3.41Å; L130-C132 VanDerWaalsContact O-N 3.16Å; L130-H133 PolarHBondContact O-N 3.48Å; L130-H133 VanDerWaalsContact O-N 3.12Å; L130-K134 HydrophobicContact CD2-CB 4.41Å; L130-K134 CarbonylContact O-C 3.5Å; L130-K134 WeakPolarHBondContact O-CA 3.46Å; L130-K134 PolarHBondContact O-N 2.93Å; L130-H137 HydrophobicContact CB-CB 4.48Å; L130-H137 HydrophobicContact CD1-CB 4.07Å; L130-H137 HydrophobicContact CD2-CB 3.84Å; L130-H137 HydrophobicContact CG-CB 4.36Å; L130-A138 HydrophobicContact CB-CB 3.94Å; L130-L141 HydrophobicContact CD1-CD1 3.77Å
131Q94.7Very high95.8Very high94 Ų9449.6 Ų49.644%0.43925%0.249SC..Hα-helixtrans-54.9-35.8-179-81.2175.1-9.700112.5I127 H133 A138 E142I127-Q131 HydrophobicContact CG2-CG 4.06Å; I127-Q131 WeakPolarHBondContact O-CB 3.27Å; I127-Q131 VanDerWaalsContact O-CG 3.27Å; I127-Q131 WeakPolarHBondContact O-CG 3.34Å; I127-Q131 PolarHBondContact O-N 3.45Å; Q131-H133 VanDerWaalsContact C-N 3.33Å; Q131-H133 PolarHBondContact O-N 2.71Å; Q131-A138 HydrophobicContact CG-CB 3.63Å; Q131-E142 PolarHBondContact NE2-OE1 3.49Å
132C90.2Very high95.7Very high93 Ų9352 Ų5263%0.62826%0.261SS*.THydrogen-bonded Turntrans-63.6-32.6-179.3-640000114.2L130L130-C132 PolarHBondContact O-N 3.41Å; L130-C132 VanDerWaalsContact O-N 3.16Å
133H90.6Very high95.4Very high93 Ų9350 Ų5043%0.43125%0.252SS..THydrogen-bonded Turntrans-138.7-15.5-166.6-57-51.7000115.5Q45 L130 Q131Q45-H133 VanDerWaalsContact CD-CG 3.45Å; Q45-H133 HydrophobicContact CG-CB 4.34Å; Q45-H133 PolarHBondContact NE2-ND1 3.4Å; L130-H133 PolarHBondContact O-N 3.48Å; L130-H133 VanDerWaalsContact O-N 3.12Å; Q131-H133 VanDerWaalsContact C-N 3.33Å; Q131-H133 PolarHBondContact O-N 2.71Å
134K92.3Very high95.1Very high45 Ų4550 Ų5020%0.19625%0.251CS..  trans-145.965.5178.9-61.7-62.8168.2-63.60109.9I47 L130 V136 H137 A138I47-K134 HydrophobicContact CG2-CD 4.4Å; I47-K134 HydrophobicContact CG2-CG 3.81Å; L130-K134 HydrophobicContact CD2-CB 4.41Å; L130-K134 CarbonylContact O-C 3.5Å; L130-K134 WeakPolarHBondContact O-CA 3.46Å; L130-K134 PolarHBondContact O-N 2.93Å; K134-V136 PolarHBondContact O-N 3.29Å; K134-V136 VanDerWaalsContact O-N 3.17Å; K134-H137 HydrophobicContact CB-CB 3.95Å; K134-H137 WeakPolarHBondContact O-CB 3.42Å; K134-H137 PolarHBondContact O-N 2.91Å; K134-A138 PolarHBondContact O-N 3.19Å
135P93.1Very high94.6Very high73 Ų7348.4 Ų48.447%0.47424%0.243SC..Hα-helixtrans-54.9-38.2-177.321.1-33.4000113.2H137 A138 E139P135-H137 PolarHBondContact O-N 3.13Å; P135-A138 WeakPolarHBondContact O-CA 3.38Å; P135-A138 VanDerWaalsContact O-CB 3.29Å; P135-A138 WeakPolarHBondContact O-CB 3.42Å; P135-A138 PolarHBondContact O-N 3.32Å; P135-E139 PolarHBondContact O-N 2.93Å
136V93.6Very high93.7Very high17 Ų1752.1 Ų52.110%0.10326%0.262CS..Hα-helixtrans-58.1-33.4174.9178.90000112.7Q86 K134 E139 Y140Q86-V136 HydrophobicContact CG-CG2 4.16Å; K134-V136 PolarHBondContact O-N 3.29Å; K134-V136 VanDerWaalsContact O-N 3.17Å; V136-E139 WeakPolarHBondContact O-CB 3.29Å; V136-E139 PolarHBondContact O-N 3.47Å; V136-Y140 HydrophobicContact CG1-CE1 3.76Å; V136-Y140 WeakPolarHBondContact O-CD1 3.29Å; V136-Y140 WeakPolarHBondContact O-CE1 3.38Å
137H96.3Very high92.2Very high28 Ų2855.6 Ų55.613%0.1330%0.298CS..Hα-helixtrans-73.6-31.1175.2-69.6-168.1000112V48 L130 K134 P135 E139 Y140V48-H137 HydrophobicContact CB-CB 4.47Å; V48-H137 HydrophobicContact CG2-CB 3.96Å; V48-H137 PolarHBondContact N-ND1 2.72Å; V48-H137 VanDerWaalsContact N-ND1 3.18Å; L130-H137 HydrophobicContact CB-CB 4.48Å; L130-H137 HydrophobicContact CD1-CB 4.07Å; L130-H137 HydrophobicContact CD2-CB 3.84Å; L130-H137 HydrophobicContact CG-CB 4.36Å; K134-H137 HydrophobicContact CB-CB 3.95Å; K134-H137 WeakPolarHBondContact O-CB 3.42Å; K134-H137 PolarHBondContact O-N 2.91Å; P135-H137 PolarHBondContact O-N 3.13Å; H137-E139 VanDerWaalsContact C-N 3.34Å; H137-Y140 HydrophobicContact CB-CD2 4.44Å; H137-Y140 HydrophobicContact CB-CE2 4.41Å; H137-Y140 AromaticContact CD2-CE2 3.64Å; H137-Y140 AromaticContact CD2-CZ 3.87Å; H137-Y140 WeakPolarHBondContact O-CB 3.15Å; H137-Y140 PolarHBondContact O-N 2.92Å
138A96.6Very high90.2Very high0 Ų059.6 Ų59.60%033%0.326CS..Hα-helixtrans-66.2-38.5172.700000111I127 L130 Q131 K134 P135 Y140 L141 E142I127-A138 HydrophobicContact CG2-CB 4.39Å; L130-A138 HydrophobicContact CB-CB 3.94Å; Q131-A138 HydrophobicContact CG-CB 3.63Å; K134-A138 PolarHBondContact O-N 3.19Å; P135-A138 WeakPolarHBondContact O-CA 3.38Å; P135-A138 VanDerWaalsContact O-CB 3.29Å; P135-A138 WeakPolarHBondContact O-CB 3.42Å; P135-A138 PolarHBondContact O-N 3.32Å; A138-Y140 PolarHBondContact O-N 2.95Å; A138-Y140 VanDerWaalsContact O-N 3.13Å; A138-L141 PolarHBondContact O-N 2.86Å; A138-E142 WeakPolarHBondContact O-CG 3.36Å; A138-E142 PolarHBondContact O-N 3.01Å
139E95.8Very high87.3Confident87 Ų8758 Ų5841%0.40733%0.33SS..Hα-helixtrans-56-29.9174.4-66.6169.7-153.100112.5F84 P135 V136 H137 E142 K143F84-E139 HydrophobicContact CE1-CB 4.37Å; P135-E139 PolarHBondContact O-N 2.93Å; V136-E139 WeakPolarHBondContact O-CB 3.29Å; V136-E139 PolarHBondContact O-N 3.47Å; H137-E139 VanDerWaalsContact C-N 3.34Å; E139-E142 PolarHBondContact O-N 2.93Å; E139-K143 WeakPolarHBondContact O-CB 3.4Å; E139-K143 PolarHBondContact O-N 3.17Å
140Y97Very high84.5Confident5 Ų561.7 Ų61.72%0.0235%0.354CS..Hα-helixtrans-61.4-48.7175.5-55.1-11.5000110.3V48 L81 F84 V96 V136 H137 A138 K143 L144V48-Y140 HydrophobicContact CB-CD2 4.39Å; V48-Y140 HydrophobicContact CG1-CD2 4.27Å; V48-Y140 HydrophobicContact CG2-CD2 4.2Å; L81-Y140 VanDerWaalsContact CD2-O 3.26Å; L81-Y140 WeakPolarHBondContact CD2-O 3.48Å; F84-Y140 HydrophobicContact CB-CD1 4.17Å; F84-Y140 HydrophobicContact CB-CE1 3.44Å; F84-Y140 VanDerWaalsContact CB-CE1 3.44Å; F84-Y140 AromaticContact CD1-CD1 3.48Å; F84-Y140 HydrophobicContact CD1-CD1 3.48Å; F84-Y140 VanDerWaalsContact CD1-CD1 3.48Å; F84-Y140 AromaticContact CD1-CE1 3.61Å; F84-Y140 HydrophobicContact CD1-CE1 3.61Å; F84-Y140 AromaticContact CD2-CD1 3.65Å; F84-Y140 HydrophobicContact CD2-CD1 3.65Å; F84-Y140 AromaticContact CD2-CE1 3.7Å; F84-Y140 HydrophobicContact CD2-CE1 3.7Å; F84-Y140 AromaticContact CE1-CD1 3.58Å; F84-Y140 HydrophobicContact CE1-CD1 3.58Å; F84-Y140 HydrophobicContact CE1-CE1 4.2Å; F84-Y140 AromaticContact CE2-CD1 3.75Å; F84-Y140 HydrophobicContact CE2-CD1 3.75Å; F84-Y140 HydrophobicContact CE2-CE1 4.28Å; F84-Y140 HydrophobicContact CE2-CG 4.41Å; F84-Y140 AromaticContact CG-CD1 3.5Å; F84-Y140 HydrophobicContact CG-CD1 3.5Å; F84-Y140 AromaticContact CG-CE1 3.31Å; F84-Y140 HydrophobicContact CG-CE1 3.31Å; F84-Y140 AromaticContact CZ-CD1 3.69Å; F84-Y140 HydrophobicContact CZ-CD1 3.69Å; F84-Y140 HydrophobicContact CZ-CE1 4.49Å; F84-Y140 HydrophobicContact CZ-CG 4.4Å; V96-Y140 HydrophobicContact CG1-CD2 4.1Å; V96-Y140 HydrophobicContact CG1-CG 4.21Å; V96-Y140 HydrophobicContact CG2-CD1 4.05Å; V96-Y140 HydrophobicContact CG2-CD2 3.87Å; V96-Y140 HydrophobicContact CG2-CE1 3.94Å; V96-Y140 HydrophobicContact CG2-CE2 3.74Å; V96-Y140 HydrophobicContact CG2-CG 4.04Å; V136-Y140 HydrophobicContact CG1-CE1 3.76Å; V136-Y140 WeakPolarHBondContact O-CD1 3.29Å; V136-Y140 WeakPolarHBondContact O-CE1 3.38Å; H137-Y140 HydrophobicContact CB-CD2 4.44Å; H137-Y140 HydrophobicContact CB-CE2 4.41Å; H137-Y140 AromaticContact CD2-CE2 3.64Å; H137-Y140 AromaticContact CD2-CZ 3.87Å; H137-Y140 WeakPolarHBondContact O-CB 3.15Å; H137-Y140 PolarHBondContact O-N 2.92Å; A138-Y140 PolarHBondContact O-N 2.95Å; A138-Y140 VanDerWaalsContact O-N 3.13Å; Y140-K143 PolarHBondContact O-N 2.91Å; Y140-L144 PolarHBondContact O-N 3.12Å
141L96.7Very high81.7Confident0 Ų066.4 Ų66.40%039%0.393CS..Hα-helixtrans-73.8-33.2-179.7-68.2167.7000112.3L24 F26 V34 V123 A126 I127 L130 A138 L144 K145L24-L141 HydrophobicContact CD1-CD2 3.95Å; L24-L141 HydrophobicContact CD2-CD2 3.96Å; L24-L141 HydrophobicContact CD2-CG 4.22Å; L24-L141 HydrophobicContact CG-CD2 4.5Å; F26-L141 HydrophobicContact CZ-CD2 4.49Å; V34-L141 HydrophobicContact CB-CD2 4.38Å; V34-L141 HydrophobicContact CG1-CD1 4.28Å; V34-L141 HydrophobicContact CG1-CD2 4.1Å; V34-L141 HydrophobicContact CG2-CD2 4.35Å; V123-L141 HydrophobicContact CG1-CB 4.23Å; V123-L141 HydrophobicContact CG1-CD2 4.16Å; V123-L141 HydrophobicContact CG2-CD2 4.43Å; A126-L141 HydrophobicContact CB-CD1 3.53Å; I127-L141 HydrophobicContact CD1-CB 3.87Å; I127-L141 HydrophobicContact CG1-CB 3.53Å; I127-L141 HydrophobicContact CG1-CD1 3.91Å; I127-L141 HydrophobicContact CG1-CG 4.39Å; L130-L141 HydrophobicContact CD1-CD1 3.77Å; A138-L141 PolarHBondContact O-N 2.86Å; L141-L144 VanDerWaalsContact O-CB 3.28Å; L141-L144 WeakPolarHBondContact O-CB 3.04Å; L141-L144 PolarHBondContact O-N 3.34Å; L141-K145 PolarHBondContact O-N 3.25Å
142E95.3Very high78.8Confident75 Ų7570.1 Ų70.135%0.3542%0.416SS..Hα-helixtrans-64.1-42.7173.5-69.8171.1-178.500111I127 Q131 A138 E139 L144 K145 L146I127-E142 HydrophobicContact CD1-CG 4.13Å; I127-E142 HydrophobicContact CG2-CG 4.49Å; Q131-E142 PolarHBondContact NE2-OE1 3.49Å; A138-E142 WeakPolarHBondContact O-CG 3.36Å; A138-E142 PolarHBondContact O-N 3.01Å; E139-E142 PolarHBondContact O-N 2.93Å; E142-L144 VanDerWaalsContact C-N 3.29Å; E142-L144 PolarHBondContact O-N 3.16Å; E142-K145 PolarHBondContact O-N 3.2Å; E142-L146 PolarHBondContact O-N 3.06Å
143K93.4Very high76.3Confident91 Ų9168.9 Ų68.940%0.39642%0.419SS..Hα-helixtrans-61.4-37.3174.7-170.5177.6-173-171.80112.3L81 F84 E139 Y140 K145 L146 G147L81-K143 HydrophobicContact CD1-CG 4.45Å; L81-K143 HydrophobicContact CG-CD 4.38Å; L81-K143 WeakPolarHBondContact O-CE 3.47Å; L81-K143 PolarHBondContact O-NZ 2.75Å; F84-K143 HydrophobicContact CE1-CB 4.34Å; F84-K143 HydrophobicContact CE1-CD 3.96Å; F84-K143 HydrophobicContact CE2-CD 4.26Å; F84-K143 HydrophobicContact CZ-CB 4.02Å; F84-K143 HydrophobicContact CZ-CD 3.42Å; F84-K143 VanDerWaalsContact CZ-CD 3.42Å; F84-K143 HydrophobicContact CZ-CG 4.34Å; E139-K143 WeakPolarHBondContact O-CB 3.4Å; E139-K143 PolarHBondContact O-N 3.17Å; Y140-K143 PolarHBondContact O-N 2.91Å; K143-K145 VanDerWaalsContact C-N 3.34Å; K143-K145 PolarHBondContact O-N 2.87Å; K143-L146 PolarHBondContact O-N 3.33Å; K143-G147 PolarHBondContact O-N 2.87Å
144L90Very high73.5Confident10 Ų1072.2 Ų72.25%0.05244%0.44CS..Hα-helixtrans-56.8-47.8175.2-167.285.7000111.3L24 F26 E31 R79 L81 V98 Y140 L141 E142 G147 C148L24-L144 HydrophobicContact CD1-CD1 4.34Å; F26-L144 HydrophobicContact CE1-CD2 3.94Å; F26-L144 HydrophobicContact CE2-CD1 4.32Å; F26-L144 HydrophobicContact CE2-CD2 4.28Å; F26-L144 HydrophobicContact CZ-CD1 4.17Å; F26-L144 HydrophobicContact CZ-CD2 3.4Å; F26-L144 HydrophobicContact CZ-CG 4.41Å; E31-L144 HydrophobicContact CB-CD2 4.34Å; E31-L144 WeakPolarHBondContact OE2-CD1 3.34Å; R79-L144 VanDerWaalsContact NH2-CD1 3.33Å; L81-L144 HydrophobicContact CD1-CD1 4.09Å; L81-L144 HydrophobicContact CD2-CD1 4.32Å; V98-L144 HydrophobicContact CG2-CD1 4.15Å; Y140-L144 PolarHBondContact O-N 3.12Å; L141-L144 VanDerWaalsContact O-CB 3.28Å; L141-L144 WeakPolarHBondContact O-CB 3.04Å; L141-L144 PolarHBondContact O-N 3.34Å; E142-L144 VanDerWaalsContact C-N 3.29Å; E142-L144 PolarHBondContact O-N 3.16Å; L144-G147 PolarHBondContact O-N 2.8Å; L144-C148 PolarHBondContact O-N 3.02Å
145K86.2Confident70.9Confident67 Ų6776.1 Ų76.129%0.29147%0.473SS..Hα-helixtrans-66.8-38.9-178.2-70.3-157.3-170.7125.90113.9V123 E124 L141 E142 K143 G147 C148V123-K145 VanDerWaalsContact CG1-CE 3.46Å; E124-K145 WeakPolarHBondContact OE1-CE 3.44Å; E124-K145 IonicContact OE1-NZ 2.65Å; E124-K145 PolarHBondContact OE1-NZ 3.06Å; E124-K145 IonicContact OE2-NZ 3.29Å; E124-K145 PolarHBondContact OE2-NZ 3.21Å; L141-K145 PolarHBondContact O-N 3.25Å; E142-K145 PolarHBondContact O-N 3.2Å; K143-K145 VanDerWaalsContact C-N 3.34Å; K143-K145 PolarHBondContact O-N 2.87Å; K145-G147 PolarHBondContact O-N 2.88Å; K145-C148 PolarHBondContact O-N 2.95Å; K145-C148 VanDerWaalsContact O-N 3.11Å
146L79.1Confident68.2Low143 Ų14379 Ų7975%0.74949%0.49SS*.Hα-helixtrans-62.1-31.9177-68.7172.4000111.5E142 K143E142-L146 PolarHBondContact O-N 3.06Å; K143-L146 PolarHBondContact O-N 3.33Å
147G67.9Low66Low72 Ų7284.8 Ų84.874%0.74253%0.525SS*.Hα-helixtrans-77.1-14.6175.600000115.5K143 L144 K145K143-G147 PolarHBondContact O-N 2.87Å; L144-G147 PolarHBondContact O-N 2.8Å; K145-G147 PolarHBondContact O-N 2.88Å
148C54Low63.2Low96 Ų9688.8 Ų88.865%0.64955%0.553SS**THydrogen-bonded Turntrans-107.17.4-174.9-152.10000113.9L144 K145L144-C148 PolarHBondContact O-N 3.02Å; K145-C148 PolarHBondContact O-N 2.95Å; K145-C148 VanDerWaalsContact O-N 3.11Å
149S37.3Very low60.2Low84 Ų8494.2 Ų94.259%0.58759%0.591SS**SBendtrans-65.1127.1172.5-66.40000109.5A151S149-A151 PolarHBondContact O-N 2.94Å
150P37Very low57.7Low122 Ų12298 Ų9879%0.79261%0.613SS**  trans-65.9108.1178.425.5-30.3000108.4N152P150-N152 PolarHBondContact O-N 2.66Å
151A37.7Very low55Low100 Ų100103.5 Ų103.583%0.82665%0.65SS**  trans-6598.9170.700000108.8S149 G153S149-A151 PolarHBondContact O-N 2.94Å; A151-G153 PolarHBondContact O-N 3.14Å
152N35Very low52.2Low172 Ų172110.4 Ų110.492%0.9269%0.687SS**  trans-61.8112.6155.9-91.2-16.5000108.1P150P150-N152 PolarHBondContact O-N 2.66Å
153G37.9Very low49.6Very low67 Ų67114 Ų11469%0.69171%0.708SS**SBendtrans141.893.9164.300000115.2A151 S155A151-G153 PolarHBondContact O-N 3.14Å; G153-S155 PolarHBondContact O-N 2.85Å
154N31.9Very low46.9Very low163 Ų163116.9 Ų116.987%0.87273%0.728SS**  trans-3.1112.8157-65.8-13.2000117.5
155S37.9Very low44.5Very low127 Ų127119.3 Ų119.389%0.88875%0.749SS**  trans-163130.3132.2-86.70000111.2G153G153-S155 PolarHBondContact O-N 2.85Å
156T36.4Very low42.5Very low134 Ų134123 Ų12382%0.82277%0.772SS**  trans-78.3168-177.334.80000112.4
157V47.3Very low40.7Very low138 Ų138124.8 Ų124.884%0.83677%0.774SS**  trans113.4135.2159-174.50000113.3
158P38.2Very low39.5Very low112 Ų112127.1 Ų127.173%0.72777%0.773SS**  -121.4173-110.919.96.6000115.2
159S33.3Very low39.1Very low114 Ų114128.3 Ų128.380%0.79778%0.778SS**PPolyproline II helixtrans-53.5142.2179.850.50000116.9
160L43Very low39.4Very low167 Ų167128.5 Ų128.587%0.87478%0.784SS**PPolyproline II helixtrans-103.7147.4152.6-96.299000110.4
161P39.5Very low39.8Very low120 Ų120127.5 Ų127.578%0.77979%0.786SS**PPolyproline II helixtrans-88.7162.8-171.335.9-34.6000114.9
162D38.1Very low40.1Very low145 Ų145131.5 Ų131.578%0.77579%0.788SS**PPolyproline II helixtrans-47.1151179.5-64.6-62.6000116.9
163N39.8Very low40.2Very low150 Ų150130 Ų13080%0.80279%0.785SS**  172.7106.2124.1-89.4-24.8000112.1
164N38.3Very low40.4Very low151 Ų151132.3 Ų132.381%0.80779%0.79SS**  trans173.883135-93.8-5000108.9L166N164-L166 PolarHBondContact O-N 2.8Å
165A38Very low40.8Very low61 Ų61128.1 Ų128.150%0.50479%0.786SS.*  trans-70.3105.6161.300000107.7F167A165-F167 HydrophobicContact CB-CD2 4.03Å; A165-F167 HydrophobicContact CB-CE2 3.41Å; A165-F167 VanDerWaalsContact CB-CE2 3.41Å; A165-F167 HydrophobicContact CB-CZ 3.79Å; A165-F167 VanDerWaalsContact O-CD2 3.29Å; A165-F167 WeakPolarHBondContact O-CD2 3.23Å; A165-F167 PolarHBondContact O-N 2.7Å; A165-F167 VanDerWaalsContact O-N 3.09Å
166L44.3Very low41.4Very low146 Ų146130.1 Ų130.176%0.76479%0.786SS**  trans-71.199.1168.9-75.6167.4000108.2N164N164-L166 PolarHBondContact O-N 2.8Å
167F41.2Very low41.9Very low180 Ų180129.4 Ų129.479%0.78978%0.783SS**  trans-88.7106.9164.6-59.9-84.1000107.8A165A165-F167 HydrophobicContact CB-CD2 4.03Å; A165-F167 HydrophobicContact CB-CE2 3.41Å; A165-F167 VanDerWaalsContact CB-CE2 3.41Å; A165-F167 HydrophobicContact CB-CZ 3.79Å; A165-F167 VanDerWaalsContact O-CD2 3.29Å; A165-F167 WeakPolarHBondContact O-CD2 3.23Å; A165-F167 PolarHBondContact O-N 2.7Å; A165-F167 VanDerWaalsContact O-N 3.09Å
168V44.3Very low41.7Very low120 Ų120128.3 Ų128.373%0.72778%0.782SS**  trans-94.9102.9171.1-1770000108.2
169T44.3Very low42.3Very low122 Ų122128.2 Ų128.275%0.74878%0.784SS**  trans-84.8136.7164.6460000108.4A171T169-A171 PolarHBondContact O-N 2.84Å
170A43.8Very low43.2Very low88 Ų88129.1 Ų129.173%0.72778%0.784SS**  trans-66.5106.117300000108.8Q172A170-Q172 PolarHBondContact O-N 3.18Å
171A46.1Very low43.7Very low100 Ų100136.2 Ų136.283%0.82680%0.799SS**PPolyproline II helixtrans-72126.3173.300000109.7T169T169-A171 PolarHBondContact O-N 2.84Å
172Q43.8Very low43.9Very low184 Ų184137 Ų13786%0.8680%0.8SS**PPolyproline II helixtrans-65.8146.9-177-66.5165.8-0.800111.9A170 S174A170-Q172 PolarHBondContact O-N 3.18Å; Q172-S174 PolarHBondContact O-N 3.24Å
173T36.7Very low44.2Very low141 Ų141136.6 Ų136.687%0.86580%0.801SS**PPolyproline II helixtrans-52129.6167.8550000111.4
174S43.3Very low44.5Very low115 Ų115135.8 Ų135.880%0.80480%0.801SS**  trans-120.7111.9156.549.80000108.4Q172Q172-S174 PolarHBondContact O-N 3.24Å
175G38.6Very low44.8Very low75 Ų75134.9 Ų134.977%0.77380%0.801SS**  trans-72.1143.3167.600000110
176L51.1Low45.3Very low170 Ų170139.6 Ų139.689%0.8982%0.82SS**  trans-112.1133.4161.5-88.6156.1000107.8
177P46.9Very low45.3Very low118 Ų118139.1 Ų139.177%0.76682%0.823SS**  trans-83.2155.3-17934.5-33.3000111.6
178S43.8Very low45.6Very low115 Ų115136.2 Ų136.280%0.80483%0.826SS**  trans-58.8139.517048.50000114
179S49.3Very low45.7Very low110 Ų110137.5 Ų137.577%0.76983%0.833SS**  trans-157.5117.9145.8-123.30000113.3
180V52.8Low45.8Very low133 Ų133138.8 Ų138.881%0.80684%0.84SS**  trans65.297.1131.8-173.30000117.9
181R54.1Low46Very low316 Ų316143.4 Ų143.4100%1.19285%0.851SS**  -159.9097.7-127.7-178.5-164.2-162.64.2111.2

Retrieved 181 of 181 residues in 281.8 ms (Link to these results)

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